3-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 529194
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2c[n+]([O-])ccc2)cccn1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C19H24N4O2/c1-22(17-9-3-2-4-10-17)18-15(7-5-11-20-18)13-21-19(24)16-8-6-12-23(25)14-16/h5-8,11-12,14,17H,2-4,9-10,13H2,1H3,(H,21,24)
• InChIKey: WOVQRRDFJDHLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.715939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88033265
• LogD (pH = 7.4): 1.5538924
• Log P: 1.5783055
• 摩尔折射率: 99.4005 cm^3
• 极化性: 36.564293 Å^3
• 极化表面积: 72.17 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.06
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 5