1-({1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azonane

• ChemBase编号: 422103
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: n1n(cc(n1)CN1CCCCCCCC1)C1CCN(CC2COCC2)CC1
• Canonical SMILES: C1CCCCCN(CC1)Cc1nnn(c1)C1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C21H37N5O/c1-2-4-6-11-24(10-5-3-1)16-20-17-26(23-22-20)21-7-12-25(13-8-21)15-19-9-14-27-18-19/h17,19,21H,1-16,18H2
• InChIKey: ZDTNLQURZWRFTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azonane
• IUPAC传统名: 1-({1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)azonane
• 别名: 1-({1-[1-(tetrahydrofuran-3-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6327763
• LogD (pH = 7.4): -0.6614275
• Log P: 2.2727518
• 摩尔折射率: 121.3287 cm^3
• 极化性: 42.72407 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.54
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5