3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 646435
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: n1(c(ncc1)C)CC1CN(Cc2sc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H23N5S/c1-14-19-8-10-23(14)12-15-3-2-9-22(11-15)13-16-4-5-18(24-16)17-6-7-20-21-17/h4-8,10,15H,2-3,9,11-13H2,1H3,(H,20,21)
• InChIKey: NXRKEICJSNAMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 3-[(2-methylimidazol-1-yl)methyl]-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidine
• 别名: 3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.381214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.371896
• LogD (pH = 7.4): 0.8215588
• Log P: 2.7018003
• 摩尔折射率: 98.2587 cm^3
• 极化性: 38.536297 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.36
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5