2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-2-(4-methylphenyl)acetic acid

• ChemBase编号: 666640
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)C(C(=O)O)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NC(c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-11-2-4-12(5-3-11)15(17(23)24)19-16(22)13-6-8-20(9-7-13)10-14(18)21/h2-5,13,15H,6-10H2,1H3,(H2,18,21)(H,19,22)(H,23,24)
• InChIKey: GNNPGOVUHPDJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(carbamoylmethyl)piperidin-4-yl]formamido}-2-(4-methylphenyl)acetic acid
• IUPAC传统名: {[1-(carbamoylmethyl)piperidin-4-yl]formamido}(4-methylphenyl)acetic acid
• 别名: ({[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}amino)(4-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7191024
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.410645
• LogD (pH = 7.4): -2.6666777
• Log P: -2.4178164
• 摩尔折射率: 88.4794 cm^3
• 极化性: 34.272102 Å^3
• 极化表面积: 112.73 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: 5
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.23
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 6