1-ethyl-4-{1-[(2S,4S)-1-(naphthalen-2-ylmethyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperazine

• ChemBase ID: 651508
• Molecular Formular: C32H41N5OS
• Molecular Mass: 543.76584
• Monoisotopic Mass: 543.30318196
• SMILES: N1([C@H](C(=O)N2CCC(N3CCN(CC3)CC)CC2)C[C@@H](C1)Sc1ncccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cccc2)Sc1ccccn1
• InChI: InChI=1S/C32H41N5OS/c1-2-34-17-19-35(20-18-34)28-12-15-36(16-13-28)32(38)30-22-29(39-31-9-5-6-14-33-31)24-37(30)23-25-10-11-26-7-3-4-8-27(26)21-25/h3-11,14,21,28-30H,2,12-13,15-20,22-24H2,1H3/t29-,30-/m0/s1
• InChIKey: YLCXWNFILJLTMJ-KYJUHHDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{1-[(2S,4S)-1-(naphthalen-2-ylmethyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperazine
• IUPAC Traditional name: 1-ethyl-4-{1-[(2S,4S)-1-(naphthalen-2-ylmethyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperazine
• Synonyms: 1-ethyl-4-{1-[(4S)-1-(2-naphthylmethyl)-4-(2-pyridinylthio)-L-prolyl]-4-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4920418
• LogD (pH = 7.4): 1.9465096
• Log P: 3.9346175
• Molar Refractivity: 162.4927 cm^3
• Polarizability: 64.56179 Å^3
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.33
• LOG S: -2.69
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 6