4-{methyl[(1-methylpiperidin-2-yl)methyl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 463067
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: [n+]1([O-])ccc(C(=O)N(CC2N(C)CCCC2)C)cc1
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1cc[n+](cc1)[O-])C
• InChI: InChI=1S/C14H21N3O2/c1-15-8-4-3-5-13(15)11-16(2)14(18)12-6-9-17(19)10-7-12/h6-7,9-10,13H,3-5,8,11H2,1-2H3
• InChIKey: KNNKIIGDCBWDJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9854717
• LogD (pH = 7.4): -1.213141
• Log P: -0.27781337
• 摩尔折射率: 75.9165 cm^3
• 极化性: 28.260773 Å^3
• 极化表面积: 50.49 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: 0
• Log P: 0.34
• LOG S: -0.61
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 3