N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 553112
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H27N3O2S/c1-22(2,27)10-9-19-7-8-20(28-19)16-25-12-4-5-17(15-25)13-24-21(26)18-6-3-11-23-14-18/h3,6-8,11,14,17,27H,4-5,12-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: VIJKBKVQADRIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-[(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)methyl]nicotinamide

理论计算性质

Provided by Chembridge

• Log P: 1.74
• LOG S: -4.88
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 110.8379 cm^3
• 极化性: 42.926144 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.434531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28031987
• LogD (pH = 7.4): 1.4870313
• Log P: 2.532293