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

• ChemBase编号: 376977
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2sc(cc2)C2OCCC2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H26N4OS/c1-21-13-19-20-18(21)11-14-6-8-22(9-7-14)12-15-4-5-17(24-15)16-3-2-10-23-16/h4-5,13-14,16H,2-3,6-12H2,1H3
• InChIKey: WCPQWYQBQKHRTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90721554
• LogD (pH = 7.4): 0.8305193
• Log P: 2.0274274
• 摩尔折射率: 98.9327 cm^3
• 极化性: 37.215088 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.85
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5