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

• ChemBase编号: 331221
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: [n+]1([O-])ccc(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc[n+](cc1)[O-])C
• InChI: InChI=1S/C21H26ClN3O2/c1-23(21(26)19-9-13-25(27)14-10-19)15-18-3-2-11-24(16-18)12-8-17-4-6-20(22)7-5-17/h4-7,9-10,13-14,18H,2-3,8,11-12,15-16H2,1H3
• InChIKey: YCVWQGIOVBYNSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3069633
• LogD (pH = 7.4): 0.23880655
• Log P: 1.9395515
• 摩尔折射率: 110.4279 cm^3
• 极化性: 41.475662 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: -4.3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 6