5-({3-[2-(dimethylcarbamoyl)ethyl]piperidin-1-yl}methyl)-2-hydroxybenzoic acid

• ChemBase编号: 846543
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(CCC(=O)N(C)C)CCC1)O
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C18H26N2O4/c1-19(2)17(22)8-6-13-4-3-9-20(11-13)12-14-5-7-16(21)15(10-14)18(23)24/h5,7,10,13,21H,3-4,6,8-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: VGXQZXURCDYZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(dimethylcarbamoyl)ethyl]piperidin-1-yl}methyl)-2-hydroxybenzoic acid
• IUPAC传统名: 5-({3-[2-(dimethylcarbamoyl)ethyl]piperidin-1-yl}methyl)-2-hydroxybenzoic acid
• 别名: 5-({3-[3-(dimethylamino)-3-oxopropyl]-1-piperidinyl}methyl)-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.2799072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38773966
• LogD (pH = 7.4): -0.4106575
• Log P: -0.3879995
• 摩尔折射率: 92.9344 cm^3
• 极化性: 35.534542 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.56
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6