2-(4-chlorophenyl)-2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]acetic acid

• ChemBase编号: 659422
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: N(C(=O)C1CCN(C(=O)C2CC2)CC1)C(C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C18H21ClN2O4/c19-14-5-3-11(4-6-14)15(18(24)25)20-16(22)12-7-9-21(10-8-12)17(23)13-1-2-13/h3-6,12-13,15H,1-2,7-10H2,(H,20,22)(H,24,25)
• InChIKey: ZGWJVGFWAKZQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]acetic acid
• IUPAC传统名: (4-chlorophenyl)[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]acetic acid
• 别名: (4-chlorophenyl)({[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5776997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21172574
• LogD (pH = 7.4): -1.6455423
• Log P: 1.7051616
• 摩尔折射率: 92.0066 cm^3
• 极化性: 35.848705 Å^3
• 极化表面积: 86.71 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: 1.56
• LOG S: -3.19
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5