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

• ChemBase编号: 459605
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(c1cnc(nc1)CC)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C23H32N4O2/c1-4-22-24-14-20(15-25-22)23(28)26(2)16-18-8-7-12-27(17-18)13-11-19-9-5-6-10-21(19)29-3/h5-6,9-10,14-15,18H,4,7-8,11-13,16-17H2,1-3H3
• InChIKey: UJQVCDORKFGBJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4263258
• LogD (pH = 7.4): 1.272933
• Log P: 2.7643607
• 摩尔折射率: 116.8465 cm^3
• 极化性: 44.388165 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.74
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8