3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 739354
• 分子式: C16H25ClN4O2
• 平均质量: 340.8483
• 单一同位素质量: 340.16660374
• SMILES: n1c(n[nH]c1CCC(=O)N1CC(CC=C(C)C)(CO)CCC1)Cl
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1[nH]nc(n1)Cl)CC=C(C)C
• InChI: InChI=1S/C16H25ClN4O2/c1-12(2)6-8-16(11-22)7-3-9-21(10-16)14(23)5-4-13-18-15(17)20-19-13/h6,22H,3-5,7-11H2,1-2H3,(H,18,19,20)
• InChIKey: JYFDDHIOKLFHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]propan-1-one
• 别名: [1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6149472
• LogD (pH = 7.4): 1.5729611
• Log P: 1.6155118
• 摩尔折射率: 93.3557 cm^3
• 极化性: 34.94886 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6