4-(1-{3-[methyl(propan-2-yl)amino]propanoyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 852610
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCN(C(C)C)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CN(C(C)C)CCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H28N2O3/c1-14(2)20(3)12-10-18(22)21-11-4-5-17(13-21)15-6-8-16(9-7-15)19(23)24/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,23,24)
• InChIKey: AHJKCAYNDZBDAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{3-[methyl(propan-2-yl)amino]propanoyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{3-[isopropyl(methyl)amino]propanoyl}piperidin-3-yl)benzoic acid
• 别名: 4-[1-(N-isopropyl-N-methyl-beta-alanyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41770634
• LogD (pH = 7.4): -0.406595
• Log P: -0.40577754
• 摩尔折射率: 95.5199 cm^3
• 极化性: 36.753704 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.19
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6