2-[4-(dimethylamino)phenyl]-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 656232
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)18-8-6-17(7-9-18)14-19(24)23-13-5-10-20(25,16-23)15-22-11-3-4-12-22/h6-9,25H,3-5,10-16H2,1-2H3
• InChIKey: QSCALINIGIPLBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-{[4-(dimethylamino)phenyl]acetyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0222025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9457709
• LogD (pH = 7.4): -0.44243115
• Log P: 1.4831207
• 摩尔折射率: 102.363 cm^3
• 极化性: 39.143776 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.48
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5