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

• ChemBase编号: 552430
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)c(nc(nc1)C)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C23H32N4O2/c1-17-21(15-24-18(2)25-17)23(28)26(3)16-19-9-12-27(13-10-19)14-11-20-7-5-6-8-22(20)29-4/h5-8,15,19H,9-14,16H2,1-4H3
• InChIKey: YUXKHUTWUFIGBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89300376
• LogD (pH = 7.4): 0.8190411
• Log P: 2.2708008
• 摩尔折射率: 116.9099 cm^3
• 极化性: 44.310795 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: 1.9
• LOG S: -3.71
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7