2-(4-carbamoylpiperidin-1-yl)-2-{4-[(dimethylcarbamoyl)amino]phenyl}acetic acid

• ChemBase编号: 662334
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C(=O)(Nc1ccc(C(N2CCC(C(=O)N)CC2)C(=O)O)cc1)N(C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)C(C(=O)O)N1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C17H24N4O4/c1-20(2)17(25)19-13-5-3-11(4-6-13)14(16(23)24)21-9-7-12(8-10-21)15(18)22/h3-6,12,14H,7-10H2,1-2H3,(H2,18,22)(H,19,25)(H,23,24)
• InChIKey: MXEJTYRUDWDQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carbamoylpiperidin-1-yl)-2-{4-[(dimethylcarbamoyl)amino]phenyl}acetic acid
• IUPAC传统名: (4-carbamoylpiperidin-1-yl)({4-[(dimethylcarbamoyl)amino]phenyl})acetic acid
• 别名: [4-(aminocarbonyl)piperidin-1-yl](4-{[(dimethylamino)carbonyl]amino}phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0994579
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5080452
• LogD (pH = 7.4): -2.5123355
• Log P: -2.5080383
• 摩尔折射率: 93.9678 cm^3
• 极化性: 35.485622 Å^3
• 极化表面积: 115.97 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: -0.6
• LOG S: -4.61
• 极化表面积: 115.97 Å^2
• 可自由旋转的化学键: 5