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

• ChemBase编号: 573380
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCC(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C20H32N2O3/c1-21-12-8-18(9-13-21)16-22(20(23)11-15-24-2)14-10-17-4-6-19(25-3)7-5-17/h4-7,18H,8-16H2,1-3H3
• InChIKey: BZPQUKBLTBDSND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3540002
• LogD (pH = 7.4): 0.26054752
• Log P: 1.822825
• 摩尔折射率: 101.512 cm^3
• 极化性: 39.482338 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -1.57
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7