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

• ChemBase编号: 461701
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)c1cc(N(C)C)ccc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C25H35N3O2/c1-26(2)23-10-7-9-22(18-23)25(29)27(3)19-20-12-15-28(16-13-20)17-14-21-8-5-6-11-24(21)30-4/h5-11,18,20H,12-17,19H2,1-4H3
• InChIKey: VDAGQLKITMMQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• IUPAC传统名: 3-(dimethylamino)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• 别名: 3-(dimethylamino)-N-({1-[2-(2-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): 0.6030366
• LogD (pH = 7.4): 2.2713315
• Log P: 3.722152
• 摩尔折射率: 125.4583 cm^3
• 极化性: 47.401226 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: -4.43
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6