3-[1-({3-[1-(dimethylamino)ethyl]phenyl}methyl)piperidin-4-yl]propanoic acid

• ChemBase编号: 764514
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(C(N(C)C)C)cc(CN2CCC(CCC(=O)O)CC2)ccc1
• Canonical SMILES: OC(=O)CCC1CCN(CC1)Cc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-15(20(2)3)18-6-4-5-17(13-18)14-21-11-9-16(10-12-21)7-8-19(22)23/h4-6,13,15-16H,7-12,14H2,1-3H3,(H,22,23)
• InChIKey: QVAJMSATJLKJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({3-[1-(dimethylamino)ethyl]phenyl}methyl)piperidin-4-yl]propanoic acid
• IUPAC传统名: 3-[1-({3-[1-(dimethylamino)ethyl]phenyl}methyl)piperidin-4-yl]propanoic acid
• 别名: 3-(1-{3-[1-(dimethylamino)ethyl]benzyl}piperidin-4-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.2237415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8304276
• LogD (pH = 7.4): -1.1220613
• Log P: -0.009361273
• 摩尔折射率: 95.1202 cm^3
• 极化性: 37.10292 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.57
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7