1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 736082
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: N1(Cc2c(c(cc(c2)Cl)OC)OC)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C16H23ClN2O3/c1-18-16(20)13-6-4-5-7-19(13)10-11-8-12(17)9-14(21-2)15(11)22-3/h8-9,13H,4-7,10H2,1-3H3,(H,18,20)
• InChIKey: DKCXJXMAXFLQGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-(5-chloro-2,3-dimethoxybenzyl)-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.64747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.475097
• LogD (pH = 7.4): 2.1398308
• Log P: 2.160384
• 摩尔折射率: 87.0227 cm^3
• 极化性: 33.98645 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.13
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5