1-[2-(pyrrolidin-1-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 447818
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H31N3O2/c25-20(18-8-1-2-9-19(18)23-13-5-6-14-23)24-15-7-10-21(26,17-24)16-22-11-3-4-12-22/h1-2,8-9,26H,3-7,10-17H2
• InChIKey: FEJSUVTWNVVMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyrrolidin-1-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[2-(pyrrolidin-1-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(2-pyrrolidin-1-ylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4237337
• LogD (pH = 7.4): -0.007963117
• Log P: 1.9087528
• 摩尔折射率: 105.8526 cm^3
• 极化性: 40.040653 Å^3
• 极化表面积: 47.02 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: 0.96
• LOG S: -2.63
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4