3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-ol

• ChemBase编号: 695881
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: OC1(CCN(CC1(C)C)c1nnnn1c1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C19H28N6O2/c1-18(2)14-24(9-8-19(18,26)15-23-10-12-27-13-11-23)17-20-21-22-25(17)16-6-4-3-5-7-16/h3-7,26H,8-15H2,1-2H3
• InChIKey: FPDYJLQJRZGSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-ol
• 别名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928155
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.57181495
• LogD (pH = 7.4): 1.1813098
• Log P: 1.8166115
• 摩尔折射率: 106.3616 cm^3
• 极化性: 40.275925 Å^3
• 极化表面积: 79.54 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: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.25
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4