2-methoxy-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 835500
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(c1c(nccc1)OC)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: COc1ncccc1C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C23H31N3O2/c1-18-8-4-5-10-20(18)12-15-26-14-7-9-19(17-26)16-25(2)23(27)21-11-6-13-24-22(21)28-3/h4-6,8,10-11,13,19H,7,9,12,14-17H2,1-3H3
• InChIKey: CVQKGNSDRQFVNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22409834
• LogD (pH = 7.4): 1.659322
• Log P: 3.5458715
• 摩尔折射率: 114.1287 cm^3
• 极化性: 43.444202 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.05
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6