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

• ChemBase编号: 376733
• 分子式: C22H26F3N3O2
• 平均质量: 421.4559496
• 单一同位素质量: 421.19771175
• SMILES: C(c1cc(CCN2CC(CN(C(=O)c3cc[n+]([O-])cc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H26F3N3O2/c1-26(21(29)19-8-12-28(30)13-9-19)15-18-5-3-10-27(16-18)11-7-17-4-2-6-20(14-17)22(23,24)25/h2,4,6,8-9,12-14,18H,3,5,7,10-11,15-16H2,1H3
• InChIKey: DXLSWKOPJDJFKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.99978346
• LogD (pH = 7.4): 0.5819289
• Log P: 2.2133553
• 摩尔折射率: 111.5968 cm^3
• 极化性: 40.65034 Å^3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.05
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 6