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

• ChemBase编号: 632680
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2c[n+]([O-])ccc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O3S/c1-26(25(30)23-10-6-16-32-23)22(17-19-7-3-2-4-8-19)20-11-14-27(15-12-20)24(29)21-9-5-13-28(31)18-21/h2-10,13,16,18,20,22H,11-12,14-15,17H2,1H3
• InChIKey: XMWSUKKELDSAEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3476646
• LogD (pH = 7.4): 2.3476672
• Log P: 2.3476672
• 摩尔折射率: 127.2237 cm^3
• 极化性: 47.42965 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: -5.18
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 6