4-[(1-cycloheptylpiperidin-3-yl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 508608
• 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(C3CCCCCC3)CCC2)cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C18H27N3O2/c22-18(15-9-12-21(23)13-10-15)19-16-6-5-11-20(14-16)17-7-3-1-2-4-8-17/h9-10,12-13,16-17H,1-8,11,14H2,(H,19,22)
• InChIKey: HGBYHJKTXAGIRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.305862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0148509
• LogD (pH = 7.4): -0.5634278
• Log P: 1.2977811
• 摩尔折射率: 92.034 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.81
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 3