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

• ChemBase编号: 608112
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H29N3O2/c1-20(2)17-8-5-7-16(13-17)18(23)22-12-6-9-19(24,15-22)14-21-10-3-4-11-21/h5,7-8,13,24H,3-4,6,9-12,14-15H2,1-2H3
• InChIKey: SIKUOIKFZYXPHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.833252
• LogD (pH = 7.4): -0.405831
• Log P: 1.5029553
• 摩尔折射率: 98.3116 cm^3
• 极化性: 37.08515 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: 1.16
• LOG S: -2.61
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4