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

• ChemBase编号: 596465
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(c1cnc(nc1)C)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H32N4O2/c1-4-27(23(28)21-14-24-18(2)25-15-21)17-20-8-6-11-26(16-20)12-10-19-7-5-9-22(13-19)29-3/h5,7,9,13-15,20H,4,6,8,10-12,16-17H2,1-3H3
• InChIKey: FEOFXWRJQLDUAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6975123
• LogD (pH = 7.4): 1.0146829
• Log P: 2.4651747
• 摩尔折射率: 116.9682 cm^3
• 极化性: 44.38766 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