2-(4-carbamoylpiperidin-1-yl)-2-(4-methoxy-2-methylphenyl)acetic acid

• ChemBase编号: 666497
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(c2c(cc(cc2)OC)C)C(=O)O)CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc(c(c1)C)C(N1CCC(CC1)C(=O)N)C(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-10-9-12(22-2)3-4-13(10)14(16(20)21)18-7-5-11(6-8-18)15(17)19/h3-4,9,11,14H,5-8H2,1-2H3,(H2,17,19)(H,20,21)
• InChIKey: RWKXDKQZEXDTCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carbamoylpiperidin-1-yl)-2-(4-methoxy-2-methylphenyl)acetic acid
• IUPAC传统名: (4-carbamoylpiperidin-1-yl)(4-methoxy-2-methylphenyl)acetic acid
• 别名: [4-(aminocarbonyl)piperidin-1-yl](4-methoxy-2-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.4008114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5035344
• LogD (pH = 7.4): -1.5066874
• Log P: -1.5035686
• 摩尔折射率: 82.1391 cm^3
• 极化性: 31.883612 Å^3
• 极化表面积: 92.86 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: 2
• Log P: 1.02
• LOG S: -4.38
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5