4-{4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-2-ylformamido)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 581763
• 分子式: C25H26FN3O3S
• 平均质量: 467.5556432
• 单一同位素质量: 467.16789093
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1)C)c1sccc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C25H26FN3O3S/c1-27(25(31)23-7-4-16-33-23)22(17-20-5-2-3-6-21(20)26)18-8-12-28(13-9-18)24(30)19-10-14-29(32)15-11-19/h2-7,10-11,14-16,18,22H,8-9,12-13,17H2,1H3
• InChIKey: MFDKHEWNPJSNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-2-ylformamido)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{4-[2-(2-fluorophenyl)-1-(N-methyl-1-thiophen-2-ylformamido)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: N-{2-(2-fluorophenyl)-1-[1-(1-oxidoisonicotinoyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.490365
• LogD (pH = 7.4): 2.490369
• Log P: 2.4903693
• 摩尔折射率: 127.4401 cm^3
• 极化性: 47.132042 Å^3
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -5.53
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 6