4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-ol

• ChemBase编号: 544042
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-22(20-10-8-19(9-11-20)18-24-14-4-5-15-24)25-16-12-23(27,13-17-25)21-6-2-1-3-7-21/h1-3,6-11,27H,4-5,12-18H2
• InChIKey: HVDAHRBZHICZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-ol
• IUPAC传统名: 4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-ol
• 别名: 4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.9974375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65502536
• LogD (pH = 7.4): 0.8985251
• Log P: 2.584734
• 摩尔折射率: 109.24 cm^3
• 极化性: 41.858463 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: 1.75
• LOG S: -3.35
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4