3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 482773
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCCC1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H27N5O2/c1-13-18-15(20-19-13)5-6-16(23)21-11-7-14(8-12-21)17(24)22-9-3-2-4-10-22/h14H,2-12H2,1H3,(H,18,19,20)
• InChIKey: KVBPPUMIAGBEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3638484
• LogD (pH = 7.4): 0.35687286
• Log P: 0.36464462
• 摩尔折射率: 92.633 cm^3
• 极化性: 34.795986 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.24
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4