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

• ChemBase编号: 343753
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C24H32N2O2/c1-19-5-4-6-22(17-19)24(27)25(2)18-21-12-15-26(16-13-21)14-11-20-7-9-23(28-3)10-8-20/h4-10,17,21H,11-16,18H2,1-3H3
• InChIKey: CBPTWMRRWLQULD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89363986
• LogD (pH = 7.4): 2.4537358
• Log P: 4.1275296
• 摩尔折射率: 116.0709 cm^3
• 极化性: 44.34713 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6