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

• ChemBase编号: 315557
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)CC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H26N2O3/c1-18(2,3)19-16(21)12-20-10-4-5-15(11-20)13-6-8-14(9-7-13)17(22)23/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,21)(H,22,23)
• InChIKey: DXLYGCQBEYGXIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.910663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55450416
• LogD (pH = 7.4): -0.6384206
• Log P: -0.55113196
• 摩尔折射率: 90.562 cm^3
• 极化性: 34.837685 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 3.15
• LOG S: -4.21
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5