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

• ChemBase编号: 519343
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)COC
• Canonical SMILES: COCC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C19H30N2O2/c1-16-7-4-5-9-18(16)10-12-21-11-6-8-17(14-21)13-20(2)19(22)15-23-3/h4-5,7,9,17H,6,8,10-15H2,1-3H3
• InChIKey: OVRNGGVFSXHDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-methoxy-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.865742
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0465771
• LogD (pH = 7.4): 0.3418536
• Log P: 2.2984617
• 摩尔折射率: 95.2918 cm^3
• 极化性: 36.816193 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -1.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6