4-{[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 767017
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N(C(=O)c1cc[n+]([O-])cc1)(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H32N4O2/c29-24(22-10-14-28(30)15-11-22)27(17-20-6-4-12-25-16-20)19-21-7-5-13-26(18-21)23-8-2-1-3-9-23/h4,6,10-12,14-16,21,23H,1-3,5,7-9,13,17-19H2
• InChIKey: OAVRBYLSNJTOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-N-(3-pyridinylmethyl)isonicotinamide 1-oxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8972731
• LogD (pH = 7.4): -0.9314889
• Log P: 1.6284437
• 摩尔折射率: 119.7254 cm^3
• 极化性: 45.42331 Å^3
• 极化表面积: 63.38 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.87
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 6