ethyl 2-[(3-{[(2-chlorophenyl)formamido]methyl}piperidine-1-carbonyl)amino]acetate

• ChemBase编号: 784124
• 分子式: C18H24ClN3O4
• 平均质量: 381.85386
• 单一同位素质量: 381.14553394
• SMILES: C(=O)(N1CC(CNC(=O)c2c(Cl)cccc2)CCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H24ClN3O4/c1-2-26-16(23)11-21-18(25)22-9-5-6-13(12-22)10-20-17(24)14-7-3-4-8-15(14)19/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,20,24)(H,21,25)
• InChIKey: KXMMDFWGAPMSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3-{[(2-chlorophenyl)formamido]methyl}piperidine-1-carbonyl)amino]acetate
• IUPAC传统名: ethyl 2-(3-{[(2-chlorophenyl)formamido]methyl}piperidine-1-carbonylamino)acetate
• 别名: ethyl N-[(3-{[(2-chlorobenzoyl)amino]methyl}-1-piperidinyl)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 13.4324465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2782805
• LogD (pH = 7.4): 1.2782803
• Log P: 1.2782806
• 摩尔折射率: 98.4551 cm^3
• 极化性: 37.77614 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -5.69
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5