2-cyclopropyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 525021
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: C(=O)(c1cnc(nc1)C1CC1)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)C1CC1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H32N4O/c1-18-6-3-4-8-20(18)11-13-28-12-5-7-19(17-28)16-27(2)24(29)22-14-25-23(26-15-22)21-9-10-21/h3-4,6,8,14-15,19,21H,5,7,9-13,16-17H2,1-2H3
• InChIKey: IUMAHWGGUBIJPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.115420364
• LogD (pH = 7.4): 1.632457
• Log P: 3.5264788
• 摩尔折射率: 118.1968 cm^3
• 极化性: 44.751472 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.03
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7