3-({1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase编号: 836228
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(CN1CCC(Cc2cc(C(=O)O)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-18(2)16(20)12-19-8-6-13(7-9-19)10-14-4-3-5-15(11-14)17(21)22/h3-5,11,13H,6-10,12H2,1-2H3,(H,21,22)
• InChIKey: CVBCTLIGQVOMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}methyl)benzoic acid
• 别名: 3-({1-[2-(dimethylamino)-2-oxoethyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.961802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0391898
• LogD (pH = 7.4): -1.093567
• Log P: -1.0341066
• 摩尔折射率: 86.3311 cm^3
• 极化性: 32.999958 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.16
• LOG S: -3.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5