N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase编号: 504169
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C22H28N4O4/c1-14-8-20(25-15(2)24-14)22(28)26-7-5-6-16(13-26)12-23-21(27)17-9-18(29-3)11-19(10-17)30-4/h8-11,16H,5-7,12-13H2,1-4H3,(H,23,27)
• InChIKey: GKZIMNVDHGJXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC传统名: N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• 别名: N-({1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}methyl)-3,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.219591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3140217
• LogD (pH = 7.4): 1.3141252
• Log P: 1.3141265
• 摩尔折射率: 113.5797 cm^3
• 极化性: 42.73146 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.79
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4