methyl 5-(3-{[(2-chlorophenyl)formamido]methyl}piperidin-1-yl)-5-oxopentanoate

• ChemBase编号: 781979
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O4/c1-26-18(24)10-4-9-17(23)22-11-5-6-14(13-22)12-21-19(25)15-7-2-3-8-16(15)20/h2-3,7-8,14H,4-6,9-13H2,1H3,(H,21,25)
• InChIKey: XEOYQFGAEAVAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(3-{[(2-chlorophenyl)formamido]methyl}piperidin-1-yl)-5-oxopentanoate
• IUPAC传统名: methyl 5-(3-{[(2-chlorophenyl)formamido]methyl}piperidin-1-yl)-5-oxopentanoate
• 别名: methyl 5-(3-{[(2-chlorobenzoyl)amino]methyl}-1-piperidinyl)-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 13.60756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8227899
• LogD (pH = 7.4): 1.82279
• Log P: 1.8227903
• 摩尔折射率: 99.5428 cm^3
• 极化性: 38.450275 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.73
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7