2-[4-(cycloheptylcarbamoyl)piperidin-1-yl]-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 592824
• 分子式: C22H31FN2O3
• 平均质量: 390.4915432
• 单一同位素质量: 390.23187108
• SMILES: c1(C(N2CCC(C(=O)NC3CCCCCC3)CC2)C(=O)O)cc(c(cc1)F)C
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)C)F)N1CCC(CC1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C22H31FN2O3/c1-15-14-17(8-9-19(15)23)20(22(27)28)25-12-10-16(11-13-25)21(26)24-18-6-4-2-3-5-7-18/h8-9,14,16,18,20H,2-7,10-13H2,1H3,(H,24,26)(H,27,28)
• InChIKey: CXPCPKHKLSDYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cycloheptylcarbamoyl)piperidin-1-yl]-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: [4-(cycloheptylcarbamoyl)piperidin-1-yl](4-fluoro-3-methylphenyl)acetic acid
• 别名: {4-[(cycloheptylamino)carbonyl]piperidin-1-yl}(4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3574382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2660862
• LogD (pH = 7.4): 1.2550731
• Log P: 1.2661278
• 摩尔折射率: 106.4042 cm^3
• 极化性: 41.1783 Å^3
• 极化表面积: 69.64 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: 1.45
• LOG S: -5.36
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5