N-ethyl-3-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 700626
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)CCOC
• Canonical SMILES: COCCC(=O)N(CC1CCN(CC1)CCc1ccccc1C)CC
• InChI: InChI=1S/C21H34N2O2/c1-4-23(21(24)12-16-25-3)17-19-9-13-22(14-10-19)15-11-20-8-6-5-7-18(20)2/h5-8,19H,4,9-17H2,1-3H3
• InChIKey: ITBVDCHPNJIGBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: N-ethyl-3-methoxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• 别名: N-ethyl-3-methoxy-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46894786
• LogD (pH = 7.4): 0.96995926
• Log P: 2.8507257
• 摩尔折射率: 104.8386 cm^3
• 极化性: 40.50411 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7