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

• ChemBase编号: 480500
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1c(n[nH]c1CCC(=O)N1CCC(Oc2cc(ccc2)C)CC1)Cl
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-12-3-2-4-14(11-12)24-13-7-9-22(10-8-13)16(23)6-5-15-19-17(18)21-20-15/h2-4,11,13H,5-10H2,1H3,(H,19,20,21)
• InChIKey: UYLCFRSUMRRIQI-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-[4-(3-methylphenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2528658
• LogD (pH = 7.4): 2.2108796
• Log P: 2.2534301
• 摩尔折射率: 94.3931 cm^3
• 极化性: 35.550205 Å^3
• 极化表面积: 71.11 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: 3.0
• LOG S: -4.31
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5