N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 736453
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: C(=O)(c1cnc(nc1)C)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H29FN4O2/c1-17-24-13-20(14-25-17)22(28)27(11-12-29-2)15-18-7-9-26(10-8-18)16-19-5-3-4-6-21(19)23/h3-6,13-14,18H,7-12,15-16H2,1-2H3
• InChIKey: AJEZBMPDDYJDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(2-methoxyethyl)-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): -0.4817921
• LogD (pH = 7.4): 1.2964293
• Log P: 2.0197625
• 摩尔折射率: 112.3601 cm^3
• 极化性: 42.30711 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: 1.07
• LOG S: -3.03
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8