1-{[1-(1-cyclobutylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}azepane

• ChemBase编号: 774493
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: n1n(cc(n1)CN1CCCCCC1)C1CCN(CC1)C1CCC1
• Canonical SMILES: C1CCCN(CC1)Cc1nnn(c1)C1CCN(CC1)C1CCC1
• InChI: InChI=1S/C18H31N5/c1-2-4-11-21(10-3-1)14-16-15-23(20-19-16)18-8-12-22(13-9-18)17-6-5-7-17/h15,17-18H,1-14H2
• InChIKey: HDLCQTKEYWJXRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(1-cyclobutylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}azepane
• IUPAC传统名: 1-{[1-(1-cyclobutylpiperidin-4-yl)-1,2,3-triazol-4-yl]methyl}azepane
• 别名: 1-{[1-(1-cyclobutylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1079185
• LogD (pH = 7.4): 0.010267318
• Log P: 2.274973
• 摩尔折射率: 105.3452 cm^3
• 极化性: 36.508545 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.02
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4