(3S,4S)-3-hydroxy-N-[3-(4-methylphenyl)phenyl]-4-(piperidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 641878
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)Nc2cc(c3ccc(cc3)C)ccc2)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)c1cccc(c1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C23H29N3O2/c1-17-8-10-18(11-9-17)19-6-5-7-20(14-19)24-23(28)26-15-21(22(27)16-26)25-12-3-2-4-13-25/h5-11,14,21-22,27H,2-4,12-13,15-16H2,1H3,(H,24,28)/t21-,22-/m0/s1
• InChIKey: PWPFQMXBXAYPTE-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-[3-(4-methylphenyl)phenyl]-4-(piperidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-N-[3-(4-methylphenyl)phenyl]-4-(piperidin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-N-(4'-methylbiphenyl-3-yl)-4-piperidin-1-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.205642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88195914
• LogD (pH = 7.4): 2.6528869
• Log P: 3.6123273
• 摩尔折射率: 113.3933 cm^3
• 极化性: 44.498997 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.58
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3