{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-propylpiperidin-3-yl}methanol

• ChemBase编号: 339841
• 分子式: C14H27N5O
• 平均质量: 281.39708
• 单一同位素质量: 281.22156051
• SMILES: n1nn(c(n1)C)CCCN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C14H27N5O/c1-3-6-14(12-20)7-4-8-18(11-14)9-5-10-19-13(2)15-16-17-19/h20H,3-12H2,1-2H3
• InChIKey: BROVNWILRZVPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-propylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-3-propylpiperidin-3-yl}methanol
• 别名: {1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.071291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5597062
• LogD (pH = 7.4): -1.1138333
• Log P: 0.7560867
• 摩尔折射率: 92.8482 cm^3
• 极化性: 30.60005 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.24
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7