N-(1-{1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylcyclopropanecarboxamide

• ChemBase编号: 461158
• 分子式: C26H29ClF2N2O3
• 平均质量: 490.9698664
• 单一同位素质量: 490.18347692
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1)C)C1CC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCC(CC1)C(N(C(=O)C1CC1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C26H29ClF2N2O3/c1-30(26(33)18-2-3-18)24(14-19-4-7-21(28)15-23(19)29)17-10-12-31(13-11-17)25(32)16-34-22-8-5-20(27)6-9-22/h4-9,15,17-18,24H,2-3,10-14,16H2,1H3
• InChIKey: BKUPTOFBTUYDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-(1-{1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylcyclopropanecarboxamide
• 别名: N-[1-{1-[(4-chlorophenoxy)acetyl]-4-piperidinyl}-2-(2,4-difluorophenyl)ethyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.586504
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.390414
• LogD (pH = 7.4): 4.3904147
• Log P: 4.3904147
• 摩尔折射率: 126.4363 cm^3
• 极化性: 48.602245 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8