3-{[(1-ethyl-3-methylpiperidin-3-yl)formamido]methyl}benzoic acid

• ChemBase编号: 414243
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C1(C(=O)NCc2cc(C(=O)O)ccc2)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-3-19-9-5-8-17(2,12-19)16(22)18-11-13-6-4-7-14(10-13)15(20)21/h4,6-7,10H,3,5,8-9,11-12H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: KPTCOYHAHIPHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-ethyl-3-methylpiperidin-3-yl)formamido]methyl}benzoic acid
• IUPAC传统名: 3-{[(1-ethyl-3-methylpiperidin-3-yl)formamido]methyl}benzoic acid
• 别名: 3-({[(1-ethyl-3-methyl-3-piperidinyl)carbonyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.009268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61109525
• LogD (pH = 7.4): -0.60133106
• Log P: -0.6006232
• 摩尔折射率: 86.0533 cm^3
• 极化性: 33.072536 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.24
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5