methyl 5-cyano-2-methyl-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 341782
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-14-17(19(24)25-2)11-16(12-20)18(21-14)23-5-3-15(4-6-23)13-22-7-9-26-10-8-22/h11,15H,3-10,13H2,1-2H3
• InChIKey: JIXXPMNECUKGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-2-methyl-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-2-methyl-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyridine-3-carboxylate
• 别名: methyl 5-cyano-2-methyl-6-[4-(4-morpholinylmethyl)-1-piperidinyl]nicotinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7502248
• LogD (pH = 7.4): 1.0141135
• Log P: 1.7179245
• 摩尔折射率: 100.3252 cm^3
• 极化性: 37.7889 Å^3
• 极化表面积: 78.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.98
• 极化表面积: 78.69 Å^2
• 可自由旋转的化学键: 5