3-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 583528
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c26-21(20-4-2-9-25(27)16-20)24-12-7-19(15-24)18-5-10-23(11-6-18)14-17-3-1-8-22-13-17/h1-4,8-9,13,16,18-19H,5-7,10-12,14-15H2
• InChIKey: AWQHBKCYBCGTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 3-({3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)pyridine 1-oxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9166646
• LogD (pH = 7.4): -1.1876317
• Log P: 0.045671333
• 摩尔折射率: 106.228 cm^3
• 极化性: 39.901356 Å^3
• 极化表面积: 63.38 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: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.21
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 4