methyl 3-(2-chlorobenzamido)-5-{[(1-methylpiperidin-2-yl)formamido]methyl}benzoate

• ChemBase编号: 556871
• 分子式: C23H26ClN3O4
• 平均质量: 443.92324
• 单一同位素质量: 443.16118401
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1N(C)CCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCCCN2C)cc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O4/c1-27-10-6-5-9-20(27)22(29)25-14-15-11-16(23(30)31-2)13-17(12-15)26-21(28)18-7-3-4-8-19(18)24/h3-4,7-8,11-13,20H,5-6,9-10,14H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: KLLDJTZSRKTGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzamido)-5-{[(1-methylpiperidin-2-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzamido)-5-{[(1-methylpiperidin-2-yl)formamido]methyl}benzoate
• 别名: methyl 3-[(2-chlorobenzoyl)amino]-5-({[(1-methyl-2-piperidinyl)carbonyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.060134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4575336
• LogD (pH = 7.4): 3.1412585
• Log P: 3.5710883
• 摩尔折射率: 121.6551 cm^3
• 极化性: 45.998642 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: 5
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.74
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6