4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 378517
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: n1c([nH]nc1C)C1CCN(Cc2sc(cc2)C2OCCCC2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C18H26N4OS/c1-13-19-18(21-20-13)14-7-9-22(10-8-14)12-15-5-6-17(24-15)16-4-2-3-11-23-16/h5-6,14,16H,2-4,7-12H2,1H3,(H,19,20,21)
• InChIKey: WADAOCVKDHKNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 4-(5-methyl-2H-1,2,4-triazol-3-yl)-1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidine
• 别名: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 10.646354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43495023
• LogD (pH = 7.4): 2.2229912
• Log P: 3.2603636
• 摩尔折射率: 98.3768 cm^3
• 极化性: 37.205643 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.21
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4