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

• ChemBase编号: 601906
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)CCOC
• Canonical SMILES: COCCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C20H32N2O3/c1-21(20(23)11-14-24-2)15-18-5-4-12-22(16-18)13-10-17-6-8-19(25-3)9-7-17/h6-9,18H,4-5,10-16H2,1-3H3
• InChIKey: LJRXRVUNKITEKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3997185
• LogD (pH = 7.4): 0.12437488
• Log P: 1.8643817
• 摩尔折射率: 101.4132 cm^3
• 极化性: 39.40542 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: -1.73
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7