[3-(cyclopropylmethyl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 543706
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c([nH]nc1C)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1[nH]nc(n1)C)CC1CC1
• InChI: InChI=1S/C14H24N4O/c1-11-15-13(17-16-11)8-18-6-2-5-14(9-18,10-19)7-12-3-4-12/h12,19H,2-10H2,1H3,(H,15,16,17)
• InChIKey: QPAZGJYTLRSLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.541718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0681287
• LogD (pH = 7.4): 1.1432405
• Log P: 1.1395857
• 摩尔折射率: 76.1484 cm^3
• 极化性: 28.963726 Å^3

Provided by Chembridge

• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -0.97