N-(2-ethyl-6-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 411436
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(Nc1c(cccc1CC)C)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CCc1cccc(c1NC(=O)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C21H27N3O2/c1-3-18-8-4-6-16(2)20(18)23-21(25)24-12-9-19(10-13-24)26-15-17-7-5-11-22-14-17/h4-8,11,14,19H,3,9-10,12-13,15H2,1-2H3,(H,23,25)
• InChIKey: QRTLOGJCXSXBRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-6-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2-ethyl-6-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(2-ethyl-6-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.728251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.204012
• LogD (pH = 7.4): 3.2633355
• Log P: 3.264161
• 摩尔折射率: 105.0057 cm^3
• 极化性: 39.575035 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5