4-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 379518
• 分子式: C26H32FN5O2
• 平均质量: 465.5629832
• 单一同位素质量: 465.25400351
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CC(N(Cc1cn(nc1C)C)C)C1CCN(CC1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C26H32FN5O2/c1-19-23(18-30(3)28-19)17-29(2)25(16-20-4-6-24(27)7-5-20)21-8-12-31(13-9-21)26(33)22-10-14-32(34)15-11-22/h4-7,10-11,14-15,18,21,25H,8-9,12-13,16-17H2,1-3H3
• InChIKey: LCGKMMUJRPYJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(1-oxidoisonicotinoyl)-4-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5583996
• LogD (pH = 7.4): -0.15580368
• Log P: 1.7801224
• 摩尔折射率: 143.716 cm^3
• 极化性: 49.202366 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -4.58
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7