N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide

• ChemBase编号: 790974
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(C(=O)NCc2nc(cc(n2)C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H26N4O3/c1-14-12-15(2)24-19(23-14)13-22-20(26)16-8-10-25(11-9-16)21(27)17-4-6-18(28-3)7-5-17/h4-7,12,16H,8-11,13H2,1-3H3,(H,22,26)
• InChIKey: AHKHKUZIZWPOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-(4-methoxybenzoyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.903202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.194537
• LogD (pH = 7.4): 1.1948346
• Log P: 1.1948397
• 摩尔折射率: 106.4644 cm^3
• 极化性: 40.395653 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -4.45
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4