5-{[4-(acetamidomethyl)piperidin-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 540738
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(CNC(=O)C)CC1)O
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C16H22N2O4/c1-11(19)17-9-12-4-6-18(7-5-12)10-13-2-3-15(20)14(8-13)16(21)22/h2-3,8,12,20H,4-7,9-10H2,1H3,(H,17,19)(H,21,22)
• InChIKey: CQPUAPZUZLESCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(acetamidomethyl)piperidin-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[4-(acetamidomethyl)piperidin-1-yl]methyl}-2-hydroxybenzoic acid
• 别名: 5-({4-[(acetylamino)methyl]-1-piperidinyl}methyl)-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.2643735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3217363
• LogD (pH = 7.4): -1.3543088
• Log P: -1.3218876
• 摩尔折射率: 83.4814 cm^3
• 极化性: 31.863453 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: 1.09
• LOG S: -1.78
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5