4-[hydroxy(thiophen-2-yl)methyl]-N-(6-methylpyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 771375
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)Nc1cnc(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)Nc1ccc(nc1)C
• InChI: InChI=1S/C17H21N3O2S/c1-12-4-5-14(11-18-12)19-17(22)20-8-6-13(7-9-20)16(21)15-3-2-10-23-15/h2-5,10-11,13,16,21H,6-9H2,1H3,(H,19,22)
• InChIKey: POUQQTXNTVYENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[hydroxy(thiophen-2-yl)methyl]-N-(6-methylpyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[hydroxy(thiophen-2-yl)methyl]-N-(6-methylpyridin-3-yl)piperidine-1-carboxamide
• 别名: 4-[hydroxy(2-thienyl)methyl]-N-(6-methylpyridin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.31323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6098279
• LogD (pH = 7.4): 1.7127389
• Log P: 1.7142425
• 摩尔折射率: 91.5407 cm^3
• 极化性: 34.57264 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.98
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3