N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 835072
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(=O)n(CC(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)cccn1
• Canonical SMILES: CN(C(=O)Cn1cccnc1=O)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H30N4O2/c1-18-7-3-4-9-20(18)10-14-25-12-5-8-19(16-25)15-24(2)21(27)17-26-13-6-11-23-22(26)28/h3-4,6-7,9,11,13,19H,5,8,10,12,14-17H2,1-2H3
• InChIKey: WXHMTOOKVMRIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.268055
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.593857
• LogD (pH = 7.4): -0.20542644
• Log P: 1.7511817
• 摩尔折射率: 112.2548 cm^3
• 极化性: 42.610394 Å^3
• 极化表面积: 56.22 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: 1.69
• LOG S: -3.43
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7