1-(4-phenylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 530657
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C23H28N2O2/c26-22(21-11-9-20(10-12-21)19-7-2-1-3-8-19)25-16-6-13-23(27,18-25)17-24-14-4-5-15-24/h1-3,7-12,27H,4-6,13-18H2
• InChIKey: VEDMDXHZCWOABZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(4-phenylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(biphenyl-4-ylcarbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2859652
• LogD (pH = 7.4): 1.1371635
• Log P: 3.042137
• 摩尔折射率: 109.0192 cm^3
• 极化性: 43.249676 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4