4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 720391
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: n1(c(nnc1C1CCN(Cc2sc(cc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H24N6S/c1-14-3-4-16(25-14)11-23-8-5-15(6-9-23)18-21-20-17(22(18)2)12-24-10-7-19-13-24/h3-4,7,10,13,15H,5-6,8-9,11-12H2,1-2H3
• InChIKey: NRDGPSGELVQZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-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): -1.7757993
• LogD (pH = 7.4): 0.3127337
• Log P: 1.9137517
• 摩尔折射率: 102.6426 cm^3
• 极化性: 37.97616 Å^3
• 极化表面积: 51.77 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: 1.52
• LOG S: -2.09
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5