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

• ChemBase编号: 716813
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc[n+](c1)[O-])C
• InChI: InChI=1S/C21H26ClN3O2/c1-23(21(26)19-5-3-12-25(27)16-19)14-18-4-2-11-24(15-18)13-10-17-6-8-20(22)9-7-17/h3,5-9,12,16,18H,2,4,10-11,13-15H2,1H3
• InChIKey: UNFPHVNGSGKJEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2732942
• LogD (pH = 7.4): 0.30870458
• Log P: 1.9395515
• 摩尔折射率: 110.4279 cm^3
• 极化性: 41.47637 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: 1.82
• LOG S: -4.32
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 6