4-{[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 671365
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: [n+]1([O-])ccc(C(=O)NC2CN(CCc3ccccc3)CCC2)cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c23-19(17-9-13-22(24)14-10-17)20-18-7-4-11-21(15-18)12-8-16-5-2-1-3-6-16/h1-3,5-6,9-10,13-14,18H,4,7-8,11-12,15H2,(H,20,23)
• InChIKey: GSUMTRWQPJOSPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3058605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.571393
• LogD (pH = 7.4): 0.20274514
• Log P: 1.0670762
• 摩尔折射率: 95.7864 cm^3
• 极化性: 35.927246 Å^3
• 极化表面积: 59.28 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: 1.71
• LOG S: -3.52
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 5