{1-[1-(7-methoxy-3,7-dimethyloctyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 504774
• 分子式: C19H36N4O2
• 平均质量: 352.51474
• 单一同位素质量: 352.28382641
• SMILES: n1n(cc(n1)CO)C1CCN(CC1)CCC(CCCC(OC)(C)C)C
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)CCC(CCCC(OC)(C)C)C
• InChI: InChI=1S/C19H36N4O2/c1-16(6-5-10-19(2,3)25-4)7-11-22-12-8-18(9-13-22)23-14-17(15-24)20-21-23/h14,16,18,24H,5-13,15H2,1-4H3
• InChIKey: ZLEPEEDCHIWBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(7-methoxy-3,7-dimethyloctyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[1-(7-methoxy-3,7-dimethyloctyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanol
• 别名: {1-[1-(7-methoxy-3,7-dimethyloctyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.902051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.199185
• LogD (pH = 7.4): 0.005052702
• Log P: 2.209382
• 摩尔折射率: 113.0253 cm^3
• 极化性: 39.59096 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.92
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 10