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

• ChemBase编号: 853357
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CC2)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)CC1CC1
• InChI: InChI=1S/C19H31N5O/c1-22-17(14-23-9-3-2-4-10-23)20-21-19(22)16-7-11-24(12-8-16)18(25)13-15-5-6-15/h15-16H,2-14H2,1H3
• InChIKey: LRSJMFVKMRZDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(cyclopropylacetyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62373817
• LogD (pH = 7.4): 0.66909873
• Log P: 0.78791213
• 摩尔折射率: 100.5499 cm^3
• 极化性: 38.038174 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.79
• LOG S: -3.25
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5