N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 733983
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(c1cnc(nc1)C)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-23-13-20(14-24-17)22(27)25(2)15-19-5-4-11-26(16-19)12-10-18-6-8-21(28-3)9-7-18/h6-9,13-14,19H,4-5,10-12,15-16H2,1-3H3
• InChIKey: UYEGHRTUIYDYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylpyrimidine-5-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1894618
• LogD (pH = 7.4): 0.43815586
• Log P: 2.1153908
• 摩尔折射率: 112.2196 cm^3
• 极化性: 42.54523 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: 1.4
• LOG S: -3.18
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7