methyl 4-{[(1-methylpiperidin-2-yl)formamido]methyl}benzoate

• ChemBase编号: 460433
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(C1N(C)CCCC1)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCCCN1C
• InChI: InChI=1S/C16H22N2O3/c1-18-10-4-3-5-14(18)15(19)17-11-12-6-8-13(9-7-12)16(20)21-2/h6-9,14H,3-5,10-11H2,1-2H3,(H,17,19)
• InChIKey: LPDJVNFTBGTQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1-methylpiperidin-2-yl)formamido]methyl}benzoate
• IUPAC传统名: methyl 4-{[(1-methylpiperidin-2-yl)formamido]methyl}benzoate
• 别名: methyl 4-({[(1-methyl-2-piperidinyl)carbonyl]amino}methyl)benzoate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.3
• 极化表面积: 58.64 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.070635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30962282
• LogD (pH = 7.4): 1.396726
• Log P: 1.8751587
• 摩尔折射率: 81.3168 cm^3
• 极化性: 31.48462 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5