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

• ChemBase编号: 678356
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)CCC2CC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCCC1)CCC1CC1
• InChI: InChI=1S/C20H33N5O/c1-23-18(15-24-11-3-2-4-12-24)21-22-20(23)17-6-5-13-25(14-17)19(26)10-9-16-7-8-16/h16-17H,2-15H2,1H3
• InChIKey: QHYJEAZTHYHTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{3-[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-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-cyclopropylpropanoyl)-3-[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): -0.022111226
• LogD (pH = 7.4): 1.2698632
• Log P: 1.3883883
• 摩尔折射率: 104.9969 cm^3
• 极化性: 39.87791 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: 2.37
• LOG S: -3.85
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6