methyl 5-cyano-2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 556101
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-14-18(20(25)26-2)10-15(11-21)19(23-14)24-9-5-7-17(12-24)27-13-16-6-3-4-8-22-16/h3-4,6,8,10,17H,5,7,9,12-13H2,1-2H3
• InChIKey: VKWCHBUZZSEVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-[3-(2-pyridinylmethoxy)-1-piperidinyl]nicotinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4476335
• LogD (pH = 7.4): 2.4557748
• Log P: 2.4558797
• 摩尔折射率: 101.1698 cm^3
• 极化性: 38.31336 Å^3
• 极化表面积: 88.34 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.07
• 极化表面积: 88.34 Å^2
• 可自由旋转的化学键: 6