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

• ChemBase编号: 347871
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: [n+]1([O-])ccc(C(=O)N(CC2CN(CCC2)C)CCc2ccccc2)cc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cc[n+](cc1)[O-])CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-22-12-5-8-19(16-22)17-23(13-9-18-6-3-2-4-7-18)21(25)20-10-14-24(26)15-11-20/h2-4,6-7,10-11,14-15,19H,5,8-9,12-13,16-17H2,1H3
• InChIKey: UAUVZGWRDMVSPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.76465
• LogD (pH = 7.4): -0.09660657
• Log P: 1.3355068
• 摩尔折射率: 105.6231 cm^3
• 极化性: 39.687923 Å^3
• 极化表面积: 50.49 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.18
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 6