methyl 5-cyano-6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methylpyridine-3-carboxylate

• ChemBase编号: 545202
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H27N5O3/c1-13-15(19(26)27-3)10-14(11-20)18(21-13)24-5-4-16(17(25)12-24)23-8-6-22(2)7-9-23/h10,16-17,25H,4-9,12H2,1-3H3/t16-,17-/m1/s1
• InChIKey: OPTHJNPSBAANOZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-6-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
• 别名: methyl 5-cyano-6-[(3R*,4R*)-3-hydroxy-4-(4-methyl-1-piperazinyl)-1-piperidinyl]-2-methylnicotinate

理论计算性质

JChem

• Acid pKa: 14.207147
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.057992
• LogD (pH = 7.4): -0.284139
• Log P: 0.6326491
• 摩尔折射率: 103.5799 cm^3
• 极化性: 39.247093 Å^3
• 极化表面积: 92.93 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: 7
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.56
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4