4-{4-[1-(N-methyl-1-thiophen-3-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 860596
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O3S/c1-26(24(29)22-11-16-32-18-22)23(17-19-5-3-2-4-6-19)20-7-12-27(13-8-20)25(30)21-9-14-28(31)15-10-21/h2-6,9-11,14-16,18,20,23H,7-8,12-13,17H2,1H3
• InChIKey: BKQLOWCZRANMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(N-methyl-1-thiophen-3-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{4-[1-(N-methyl-1-thiophen-3-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: N-methyl-N-{1-[1-(1-oxidoisonicotinoyl)-4-piperidinyl]-2-phenylethyl}-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2152236
• LogD (pH = 7.4): 2.2152278
• Log P: 2.2152278
• 摩尔折射率: 127.4396 cm^3
• 极化性: 47.423462 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: 1.25
• LOG S: -5.33
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 6