methyl 4-[({[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}amino)methyl]benzoate

• ChemBase编号: 382363
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(c2c(CNCc3ccc(C(=O)OC)cc3)cccn2)CC(O)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C20H25N3O3/c1-26-20(25)16-8-6-15(7-9-16)12-21-13-17-4-2-10-22-19(17)23-11-3-5-18(24)14-23/h2,4,6-10,18,21,24H,3,5,11-14H2,1H3
• InChIKey: KSCBAFOBQXQHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}amino)methyl]benzoate
• 别名: methyl 4-[({[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08919815
• LogD (pH = 7.4): 1.6807814
• Log P: 2.5198362
• 摩尔折射率: 102.0326 cm^3
• 极化性: 38.882656 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.869815

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.85
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6