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

• ChemBase编号: 541673
• 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(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cncnc1C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-20(13-23-16-24-17)22(27)25(2)14-18-7-6-11-26(15-18)12-10-19-8-4-5-9-21(19)28-3/h4-5,8-9,13,16,18H,6-7,10-12,14-15H2,1-3H3
• InChIKey: RQOFDMQLPRNJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethylpyrimidine-5-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-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): -1.2704086
• LogD (pH = 7.4): 0.37636188
• Log P: 1.8635247
• 摩尔折射率: 112.1867 cm^3
• 极化性: 42.545925 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: 1.58
• LOG S: -3.34
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7