4-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 776120
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H25F2N3O2/c23-20-3-1-2-19(21(20)24)14-25-9-4-16(5-10-25)18-6-11-26(15-18)22(28)17-7-12-27(29)13-8-17/h1-3,7-8,12-13,16,18H,4-6,9-11,14-15H2
• InChIKey: PJPPWLIRMPCJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)pyridin-1-ium-1-olate
• 别名: 4-({3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}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): -0.6456764
• LogD (pH = 7.4): 1.063487
• Log P: 1.5487477
• 摩尔折射率: 108.8177 cm^3
• 极化性: 40.172146 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: 1.72
• LOG S: -4.68
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 4