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

• ChemBase编号: 646888
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2scc(c2)CN2CCCCC2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C18H27N5S/c1-14-19-18(21-20-14)17-6-5-9-23(17)12-16-10-15(13-24-16)11-22-7-3-2-4-8-22/h10,13,17H,2-9,11-12H2,1H3,(H,19,20,21)
• InChIKey: USLDWVGQLKEATC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.192534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7709844
• LogD (pH = 7.4): 1.7919782
• Log P: 2.3178413
• 摩尔折射率: 100.8871 cm^3
• 极化性: 38.106354 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.37
• LOG S: -1.88
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5