1-propyl-4-{1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}-1,4-diazepane

• ChemBase编号: 573545
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1(nccc1)c1ccc(N2CCC(N3CCN(CCC3)CCC)CC2)cc1
• Canonical SMILES: CCCN1CCCN(CC1)C1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H33N5/c1-2-12-24-13-4-14-25(19-18-24)21-9-16-26(17-10-21)20-5-7-22(8-6-20)27-15-3-11-23-27/h3,5-8,11,15,21H,2,4,9-10,12-14,16-19H2,1H3
• InChIKey: ARBWEZGPBDUQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-4-{1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-propyl-4-{1-[4-(pyrazol-1-yl)phenyl]piperidin-4-yl}-1,4-diazepane
• 别名: 1-propyl-4-{1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1612581
• LogD (pH = 7.4): 0.41336754
• Log P: 2.980324
• 摩尔折射率: 114.4875 cm^3
• 极化性: 44.119427 Å^3
• 极化表面积: 27.54 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.64
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5