butyl 3-{[(2-chlorophenyl)formamido]methyl}piperidine-1-carboxylate

• ChemBase编号: 480237
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)OCCCC)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: CCCCOC(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-2-3-11-24-18(23)21-10-6-7-14(13-21)12-20-17(22)15-8-4-5-9-16(15)19/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,20,22)
• InChIKey: CQTRQZUZHZDYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 3-{[(2-chlorophenyl)formamido]methyl}piperidine-1-carboxylate
• IUPAC传统名: butyl 3-{[(2-chlorophenyl)formamido]methyl}piperidine-1-carboxylate
• 别名: butyl 3-{[(2-chlorobenzoyl)amino]methyl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.60756
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3506548
• LogD (pH = 7.4): 3.3506546
• Log P: 3.3506548
• 摩尔折射率: 94.7766 cm^3
• 极化性: 36.50453 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7