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

• ChemBase编号: 561035
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)c1ccc(N(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C25H35N3O2/c1-26(2)23-9-7-22(8-10-23)25(29)27(3)19-21-14-17-28(18-15-21)16-13-20-5-11-24(30-4)12-6-20/h5-12,21H,13-19H2,1-4H3
• InChIKey: PLJMVUXJIBCMQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48423904
• LogD (pH = 7.4): 2.0483074
• Log P: 3.722152
• 摩尔折射率: 125.4583 cm^3
• 极化性: 47.39885 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.36
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6