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

• ChemBase编号: 449838
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC2CC2)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)CCC1CC1
• InChI: InChI=1S/C20H33N5O/c1-23-18(15-24-11-3-2-4-12-24)21-22-20(23)17-9-13-25(14-10-17)19(26)8-7-16-5-6-16/h16-17H,2-15H2,1H3
• InChIKey: YAJGSILXANJQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-cyclopropylpropanoyl)-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): -0.17916968
• LogD (pH = 7.4): 1.1136674
• Log P: 1.2324808
• 摩尔折射率: 105.1509 cm^3
• 极化性: 39.87799 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6