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

• ChemBase编号: 453997
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)c2cc(ccc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C28H34N4O2/c1-21-8-6-11-25(18-21)28(34)31-16-12-23(13-17-31)26(19-24-10-5-4-9-22(24)2)30(3)27(33)20-32-15-7-14-29-32/h4-11,14-15,18,23,26H,12-13,16-17,19-20H2,1-3H3
• InChIKey: NCVSYXFGZDSILN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.187606
• LogD (pH = 7.4): 4.187717
• Log P: 4.1877184
• 摩尔折射率: 146.9926 cm^3
• 极化性: 51.582165 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 3.71
• LOG S: -5.51
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7