4-(2-{[1-(propan-2-yl)piperidin-3-yl]formamido}ethyl)benzoic acid

• ChemBase编号: 762486
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(CC(C(=O)NCCc2ccc(C(=O)O)cc2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-13(2)20-11-3-4-16(12-20)17(21)19-10-9-14-5-7-15(8-6-14)18(22)23/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: PIAGMIQBAUVMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[1-(propan-2-yl)piperidin-3-yl]formamido}ethyl)benzoic acid
• IUPAC传统名: 4-{2-[(1-isopropylpiperidin-3-yl)formamido]ethyl}benzoic acid
• 别名: 4-(2-{[(1-isopropyl-3-piperidinyl)carbonyl]amino}ethyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.06786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46341357
• LogD (pH = 7.4): -0.4521889
• Log P: -0.45143023
• 摩尔折射率: 90.7261 cm^3
• 极化性: 34.914 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.5
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6