4-(1H-imidazol-1-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 755297
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)c1ccc(n2cncc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cncc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C26H32N4O/c1-21-6-3-4-8-23(21)13-16-29-15-5-7-22(19-29)18-28(2)26(31)24-9-11-25(12-10-24)30-17-14-27-20-30/h3-4,6,8-12,14,17,20,22H,5,7,13,15-16,18-19H2,1-2H3
• InChIKey: CXXDZTOKEFLCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-(1H-imidazol-1-yl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• 极化表面积: 41.37 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): 0.269148
• LogD (pH = 7.4): 2.0953074
• Log P: 4.089922
• 摩尔折射率: 137.4573 cm^3
• 极化性: 48.934948 Å^3

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -5.05