3-{[3-(dimethylamino)-1-phenylpropyl]carbamoyl}benzoic acid

• ChemBase编号: 617384
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(NC(CCN(C)C)c1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: CN(CCC(c1ccccc1)NC(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H22N2O3/c1-21(2)12-11-17(14-7-4-3-5-8-14)20-18(22)15-9-6-10-16(13-15)19(23)24/h3-10,13,17H,11-12H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: ZJLCKYXWTVPMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(dimethylamino)-1-phenylpropyl]carbamoyl}benzoic acid
• IUPAC传统名: 3-{[3-(dimethylamino)-1-phenylpropyl]carbamoyl}benzoic acid
• 别名: 3-({[3-(dimethylamino)-1-phenylpropyl]amino}carbonyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8832166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17010398
• LogD (pH = 7.4): -0.16896044
• Log P: -0.1644544
• 摩尔折射率: 94.4566 cm^3
• 极化性: 35.806538 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.95
• LOG S: -4.1
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7