methyl 3-(3-{[(2-chlorophenyl)formamido]methyl}piperidine-1-carbonyl)benzoate

• ChemBase编号: 367413
• 分子式: C22H23ClN2O4
• 平均质量: 414.88202
• 单一同位素质量: 414.13463491
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN2O4/c1-29-22(28)17-8-4-7-16(12-17)21(27)25-11-5-6-15(14-25)13-24-20(26)18-9-2-3-10-19(18)23/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3,(H,24,26)
• InChIKey: AJWDINCSHJTOMZ-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.265116
• LogD (pH = 7.4): 3.265116
• Log P: 3.2651162
• 摩尔折射率: 111.9752 cm^3
• 极化性: 42.24916 Å^3
• 极化表面积: 75.71 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: 2.15
• LOG S: -5.43
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5