4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 395575
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCC(C2CN(CC(C)(C)C)CC2)CC1)c1cc[n+]([O-])cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-20(2,3)15-21-9-4-18(14-21)16-5-10-22(11-6-16)19(24)17-7-12-23(25)13-8-17/h7-8,12-13,16,18H,4-6,9-11,14-15H2,1-3H3
• InChIKey: KVLMZVMVRICYAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 4-({4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}carbonyl)pyridine 1-oxide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3299465
• LogD (pH = 7.4): -1.877694
• Log P: 1.1611747
• 摩尔折射率: 101.9146 cm^3
• 极化性: 38.572464 Å^3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.79
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 4