4-{[1-(cyclohexylmethyl)piperidin-3-yl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 776369
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: [n+]1([O-])ccc(C(=O)NC2CN(CC3CCCCC3)CCC2)cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c22-18(16-8-11-21(23)12-9-16)19-17-7-4-10-20(14-17)13-15-5-2-1-3-6-15/h8-9,11-12,15,17H,1-7,10,13-14H2,(H,19,22)
• InChIKey: DGDGWMFKDYUIGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(cyclohexylmethyl)piperidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{[1-(cyclohexylmethyl)piperidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.305863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.05806
• LogD (pH = 7.4): -0.48977035
• Log P: 1.1682252
• 摩尔折射率: 92.1638 cm^3
• 极化性: 34.891792 Å^3
• 极化表面积: 59.28 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 4