(2S)-N-[(3-phenylphenyl)methyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 651876
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1([C@H](C(=O)NCc2cc(c3ccccc3)ccc2)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c27-23(22-10-5-15-26(22)21-11-13-24-14-12-21)25-17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-4,6-9,16,21-22,24H,5,10-15,17H2,(H,25,27)/t22-/m0/s1
• InChIKey: HWHDUSIPUVPQHD-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3-phenylphenyl)methyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[(3-phenylphenyl)methyl]-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-(biphenyl-3-ylmethyl)-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.720236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0917482
• LogD (pH = 7.4): -0.15363304
• Log P: 2.7180967
• 摩尔折射率: 109.9831 cm^3
• 极化性: 44.416172 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5