methyl 5-cyano-2-methyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 552403
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(c2nc(c(cc2C#N)C(=O)OC)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C18H24N4O2/c1-12-6-4-5-7-22(12)15-10-21(11-15)17-14(9-19)8-16(13(2)20-17)18(23)24-3/h8,12,15H,4-7,10-11H2,1-3H3
• InChIKey: LWBKGEQUFOTQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41819713
• LogD (pH = 7.4): 2.130277
• Log P: 2.622846
• 摩尔折射率: 93.2627 cm^3
• 极化性: 35.240562 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.75
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4