N-{1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 444071
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)c2cc(c(cc2)OC)F)CC1)C)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C28H33FN4O3/c1-20-7-4-5-8-22(20)18-25(31(2)27(34)19-33-14-6-13-30-33)21-11-15-32(16-12-21)28(35)23-9-10-26(36-3)24(29)17-23/h4-10,13-14,17,21,25H,11-12,15-16,18-19H2,1-3H3
• InChIKey: JBTAIPLDEMJDBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-[1-[1-(3-fluoro-4-methoxybenzoyl)-4-piperidinyl]-2-(2-methylphenyl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6592152
• LogD (pH = 7.4): 3.6593263
• Log P: 3.6593277
• 摩尔折射率: 148.631 cm^3
• 极化性: 52.003506 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -5.04
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7