N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 347288
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(c1c(ncnc1)C)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cncnc1C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-21(14-23-16-24-17)22(27)25(2)15-19-9-12-26(13-10-19)11-8-18-4-6-20(28-3)7-5-18/h4-7,14,16,19H,8-13,15H2,1-3H3
• InChIKey: IEYBILCQTGSSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethylpyrimidine-5-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4119439
• LogD (pH = 7.4): 0.14817396
• Log P: 1.821968
• 摩尔折射率: 112.2855 cm^3
• 极化性: 42.544407 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.37
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7