3-(1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 756719
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(CN1CCCC(C1)c1cccc(c1)C(=O)O)NCc1cccs1
• InChI: InChI=1S/C19H22N2O3S/c22-18(20-11-17-7-3-9-25-17)13-21-8-2-6-16(12-21)14-4-1-5-15(10-14)19(23)24/h1,3-5,7,9-10,16H,2,6,8,11-13H2,(H,20,22)(H,23,24)
• InChIKey: MCHBCVDJJUFIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}piperidin-3-yl)benzoic acid
• 别名: 3-(1-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7818701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.087434076
• LogD (pH = 7.4): -0.16186881
• Log P: 0.08154792
• 摩尔折射率: 98.2589 cm^3
• 极化性: 37.57138 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: 3.12
• LOG S: -4.48
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6