2-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 516663
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(CC(=O)O)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C17H23FN2O3/c18-15-4-1-14(2-5-15)11-19-16(21)6-3-13-7-9-20(10-8-13)12-17(22)23/h1-2,4-5,13H,3,6-12H2,(H,19,21)(H,22,23)
• InChIKey: KMZGFJYQORAADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: [4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]acetic acid
• 别名: (4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}piperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5778842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0721319
• LogD (pH = 7.4): -1.073045
• Log P: -1.0721288
• 摩尔折射率: 85.1786 cm^3
• 极化性: 32.802032 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -4.89
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7