N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(morpholin-4-yl)propanamide

• ChemBase编号: 395345
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)C(N1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C(N1CCOCC1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C23H37N3O3/c1-19(25-14-16-29-17-15-25)23(27)26(18-21-8-11-24(2)12-9-21)13-10-20-4-6-22(28-3)7-5-20/h4-7,19,21H,8-18H2,1-3H3
• InChIKey: YCMNOJIJLZURAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(morpholin-4-yl)propanamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(morpholin-4-yl)propanamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-morpholin-4-ylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.719036
• LogD (pH = 7.4): 0.42595726
• Log P: 2.001696
• 摩尔折射率: 117.3566 cm^3
• 极化性: 45.806164 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.29
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8