methyl (2S)-1-[2-(4-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate

• ChemBase ID: 741355
• Molecular Formular: C28H37N5O3
• Molecular Mass: 491.62508
• Monoisotopic Mass: 491.28964007
• SMILES: N1(C(=O)Cc2ccc(N3CCC(N4CCN(c5ncccc5)CC4)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C28H37N5O3/c1-36-28(35)25-5-4-14-33(25)27(34)21-22-7-9-23(10-8-22)30-15-11-24(12-16-30)31-17-19-32(20-18-31)26-6-2-3-13-29-26/h2-3,6-10,13,24-25H,4-5,11-12,14-21H2,1H3/t25-/m0/s1
• InChIKey: CRFOIFYHORLCKQ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[2-(4-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-[2-(4-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• Synonyms: methyl 1-[(4-{4-[4-(2-pyridinyl)-1-piperazinyl]-1-piperidinyl}phenyl)acetyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.07612392
• LogD (pH = 7.4): 1.8587478
• Log P: 2.7429097
• Molar Refractivity: 141.7061 cm^3
• Polarizability: 53.923622 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.46
• LOG S: -5.4
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6