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

• ChemBase编号: 494803
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C25H34N2O3/c1-19-16-22(11-12-23(19)29-3)25(28)26(2)17-20-8-7-14-27(18-20)15-13-21-9-5-6-10-24(21)30-4/h5-6,9-12,16,20H,7-8,13-15,17-18H2,1-4H3
• InChIKey: LBZZCVRIHQEBFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.24

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84288836
• LogD (pH = 7.4): 2.4641724
• Log P: 4.011415
• 摩尔折射率: 122.4353 cm^3
• 极化性: 46.853695 Å^3
• 极化表面积: 42.01 Å^2