2,3-dimethoxy-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide

• ChemBase编号: 577024
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)c(c(OC)ccc1)OC
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cccc(c1OC)OC)C
• InChI: InChI=1S/C25H34N2O4/c1-26(25(28)21-9-7-11-23(30-3)24(21)31-4)18-19-12-15-27(16-13-19)17-14-20-8-5-6-10-22(20)29-2/h5-11,19H,12-18H2,1-4H3
• InChIKey: UBAIPYWPHCLLQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18697798
• LogD (pH = 7.4): 1.8480382
• Log P: 3.2987657
• 摩尔折射率: 123.9561 cm^3
• 极化性: 47.605316 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.44
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6