N-(2-chloro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 388873
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCC(CC1)OCc1cccnc1)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-14-4-5-17(20)18(11-14)22-19(24)23-9-6-16(7-10-23)25-13-15-3-2-8-21-12-15/h2-5,8,11-12,16H,6-7,9-10,13H2,1H3,(H,22,24)
• InChIKey: SVUCBHCVYXHVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(2-chloro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.070518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8500664
• LogD (pH = 7.4): 2.9093814
• Log P: 2.9102156
• 摩尔折射率: 100.1683 cm^3
• 极化性: 37.85396 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.75
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4