1-[(3-chloro-4-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 574604
• 分子式: C15H21ClN2O2
• 平均质量: 296.79244
• 单一同位素质量: 296.1291556
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cc(c(cc1)OC)Cl
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C15H21ClN2O2/c1-17-15(19)13-5-3-4-8-18(13)10-11-6-7-14(20-2)12(16)9-11/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,17,19)
• InChIKey: QWAYBZFWLDQDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(3-chloro-4-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-(3-chloro-4-methoxybenzyl)-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6078205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2261132
• LogD (pH = 7.4): 2.2598212
• Log P: 2.3180552
• 摩尔折射率: 80.5595 cm^3
• 极化性: 31.473013 Å^3
• 极化表面积: 41.57 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: 1.61
• LOG S: -2.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4