3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 695184
• 分子式: C16H26ClN5O
• 平均质量: 339.86354
• 单一同位素质量: 339.18258816
• SMILES: n1c(n[nH]c1CCC(=O)N1CCC(C(N2CCCC2)C)CC1)Cl
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H26ClN5O/c1-12(21-8-2-3-9-21)13-6-10-22(11-7-13)15(23)5-4-14-18-16(17)20-19-14/h12-13H,2-11H2,1H3,(H,18,19,20)
• InChIKey: SPRZYZXGOJAQPC-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-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 8.372277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0737884
• LogD (pH = 7.4): -1.3148627
• Log P: -0.44997162
• 摩尔折射率: 93.5966 cm^3
• 极化性: 35.35494 Å^3
• 极化表面积: 65.12 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: 2.0
• LOG S: -3.39
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5