1-({[(5-chloro-2-methoxyphenyl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 342436
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OC)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CN1CCC(CC1)C(=O)N)C)Cl
• InChI: InChI=1S/C17H24ClN3O3/c1-20(10-13-9-14(18)3-4-15(13)24-2)16(22)11-21-7-5-12(6-8-21)17(19)23/h3-4,9,12H,5-8,10-11H2,1-2H3,(H2,19,23)
• InChIKey: DLGZEVMIEDYGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(5-chloro-2-methoxyphenyl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(5-chloro-2-methoxyphenyl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[(5-chloro-2-methoxybenzyl)(methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.283354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2642834
• LogD (pH = 7.4): 0.38069314
• Log P: 0.74557686
• 摩尔折射率: 93.773 cm^3
• 极化性: 36.368896 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.33
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6