1-(1-{[1-(oxan-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)cyclopentan-1-ol

• ChemBase编号: 408158
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nnn(c1)CC1CCN(C2CCOCC2)CC1)C1(O)CCCC1
• Canonical SMILES: OC1(CCCC1)c1nnn(c1)CC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c23-18(7-1-2-8-18)17-14-22(20-19-17)13-15-3-9-21(10-4-15)16-5-11-24-12-6-16/h14-16,23H,1-13H2
• InChIKey: RNCOWCHPLNMXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(oxan-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)cyclopentan-1-ol
• IUPAC传统名: 1-(1-{[1-(oxan-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)cyclopentan-1-ol
• 别名: 1-(1-{[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 13.224029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0760098
• LogD (pH = 7.4): -1.0338554
• Log P: 1.3657942
• 摩尔折射率: 104.8097 cm^3
• 极化性: 36.301617 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -0.58
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4