2-(4-methylpiperazin-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase编号: 352026
• 分子式: C27H39N5OS
• 平均质量: 481.69646
• 单一同位素质量: 481.28753189
• SMILES: c1(c(C(=O)NCC2(N3CCCCC3)CCCCC2)ccc(n1)c1cscc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(ccc1C(=O)NCC1(CCCCC1)N1CCCCC1)c1cscc1
• InChI: InChI=1S/C27H39N5OS/c1-30-15-17-31(18-16-30)25-23(8-9-24(29-25)22-10-19-34-20-22)26(33)28-21-27(11-4-2-5-12-27)32-13-6-3-7-14-32/h8-10,19-20H,2-7,11-18,21H2,1H3,(H,28,33)
• InChIKey: LSMPQOQAZOUPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperazin-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-methylpiperazin-1-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-6-(thiophen-3-yl)pyridine-3-carboxamide
• 别名: 2-(4-methyl-1-piperazinyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-6-(3-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.252534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.500906
• LogD (pH = 7.4): 2.5227528
• Log P: 4.785078
• 摩尔折射率: 141.6033 cm^3
• 极化性: 55.193512 Å^3
• 极化表面积: 51.71 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: 4
• 质子供体: 1
• Log P: 5.79
• LOG S: -5.85
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6