N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2,2-trimethylpropanamide

• ChemBase编号: 441871
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)C(C)(C)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)C(C)(C)C)C
• InChI: InChI=1S/C21H34N2O2/c1-21(2,3)20(24)22(4)15-17-9-8-13-23(16-17)14-12-18-10-6-7-11-19(18)25-5/h6-7,10-11,17H,8-9,12-16H2,1-5H3
• InChIKey: VYLHXKHTHYMAFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43004882
• LogD (pH = 7.4): 2.0493712
• Log P: 3.6010268
• 摩尔折射率: 103.9628 cm^3
• 极化性: 40.566643 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: 3.94
• LOG S: -2.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6