3-(dimethylamino)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 375773
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)c1cc(N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)N(C)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C25H35N3O/c1-20-9-5-6-11-22(20)14-16-28-15-8-10-21(19-28)18-27(4)25(29)23-12-7-13-24(17-23)26(2)3/h5-7,9,11-13,17,21H,8,10,14-16,18-19H2,1-4H3
• InChIKey: ADAGLVCGDWXQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-(dimethylamino)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• 别名: 3-(dimethylamino)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0874043
• LogD (pH = 7.4): 2.4924068
• Log P: 4.4348016
• 摩尔折射率: 123.9375 cm^3
• 极化性: 46.66762 Å^3

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.96