4-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 555351
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)c2cc[n+]([O-])cc2)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-20(15-7-10-23(25)11-8-15)21-18-6-3-9-22(14-18)19-12-16-4-1-2-5-17(16)13-19/h1-2,4-5,7-8,10-11,18-19H,3,6,9,12-14H2,(H,21,24)
• InChIKey: AWIYKWQKRTVRLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]isonicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.305859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7035269
• LogD (pH = 7.4): 0.048770208
• Log P: 1.1667318
• 摩尔折射率: 98.7662 cm^3
• 极化性: 36.961025 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: 1.5
• LOG S: -4.42
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 3