diphenyl({1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl})methanol

• ChemBase编号: 359937
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(N1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)[C@@H]1NCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)[C@H]1CCCN1
• InChI: InChI=1S/C23H28N2O2/c26-22(21-12-7-15-24-21)25-16-13-20(14-17-25)23(27,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20-21,24,27H,7,12-17H2/t21-/m1/s1
• InChIKey: PRKXPNCIWAUDKW-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: diphenyl({1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl})methanol
• IUPAC传统名: diphenyl({1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl})methanol
• 别名: diphenyl(1-D-prolyl-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.219191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5912813
• LogD (pH = 7.4): 0.257399
• Log P: 2.615691
• 摩尔折射率: 107.2082 cm^3
• 极化性: 42.07903 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.22
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4