1-(2-fluorophenyl)-4-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperazine

• ChemBase ID: 324477
• Molecular Formular: C28H37FN4O2S
• Molecular Mass: 512.6823832
• Monoisotopic Mass: 512.26212566
• SMILES: N1([C@H](C(=O)N2CCN(c3c(F)cccc3)CC2)C[C@H](C1)Sc1ccc(cc1)OC)C1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)C1CCN(CC1)C)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H37FN4O2S/c1-30-13-11-21(12-14-30)33-20-24(36-23-9-7-22(35-2)8-10-23)19-27(33)28(34)32-17-15-31(16-18-32)26-6-4-3-5-25(26)29/h3-10,21,24,27H,11-20H2,1-2H3/t24-,27+/m1/s1
• InChIKey: UCKGRGUZWGYKSQ-SQHAQQRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperazine
• Synonyms: 1-(2-fluorophenyl)-4-[(4R)-4-[(4-methoxyphenyl)thio]-1-(1-methyl-4-piperidinyl)-L-prolyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0784615
• LogD (pH = 7.4): 1.5158706
• Log P: 3.3632255
• Molar Refractivity: 145.7028 cm^3
• Polarizability: 55.975563 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -3.4
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 5