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

• ChemBase编号: 747977
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: N1(Cc2ccc(C(=O)NC)cc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H30N2O/c1-18-6-3-4-8-21(18)12-9-19-7-5-15-25(16-19)17-20-10-13-22(14-11-20)23(26)24-2/h3-4,6,8,10-11,13-14,19H,5,7,9,12,15-17H2,1-2H3,(H,24,26)
• InChIKey: LPYCCYAWMSBQOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.851255
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.417728
• LogD (pH = 7.4): 2.8506424
• Log P: 4.7406607
• 摩尔折射率: 109.5276 cm^3
• 极化性: 41.84936 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.45
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6