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

• ChemBase编号: 685655
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)CCO)CC1)CN1CCCC1)C
• Canonical SMILES: OCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C16H27N5O2/c1-19-14(12-20-7-2-3-8-20)17-18-16(19)13-4-9-21(10-5-13)15(23)6-11-22/h13,22H,2-12H2,1H3
• InChIKey: ZULKSTDNLKDPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-hydroxy-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 3-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7356532
• LogD (pH = 7.4): -1.3571584
• Log P: -1.2052895
• 摩尔折射率: 90.3762 cm^3
• 极化性: 33.887897 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.6
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5