N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 329368
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N1(c2c(CNC(=O)c3c(ccs3)C)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1sccc1C
• InChI: InChI=1S/C17H21N3O2S/c1-12-6-9-23-15(12)17(22)19-10-13-4-2-7-18-16(13)20-8-3-5-14(21)11-20/h2,4,6-7,9,14,21H,3,5,8,10-11H2,1H3,(H,19,22)
• InChIKey: IDQPZAFAQNCNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.487806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7788432
• LogD (pH = 7.4): 2.4356115
• Log P: 2.4586296
• 摩尔折射率: 92.6655 cm^3
• 极化性: 34.382713 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -4.47
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4