3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 572589
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)CCn2nnnc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)CCn1nnnc1C
• InChI: InChI=1S/C18H23N7O/c1-12-5-3-7-15-17(12)20-18(19-15)14-6-4-9-24(11-14)16(26)8-10-25-13(2)21-22-23-25/h3,5,7,14H,4,6,8-11H2,1-2H3,(H,19,20)
• InChIKey: QEOMCHJYKYTATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 4-methyl-2-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8378036
• LogD (pH = 7.4): 1.1727301
• Log P: 1.179536
• 摩尔折射率: 110.4095 cm^3
• 极化性: 38.040977 Å^3
• 极化表面积: 92.59 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: 1.25
• LOG S: -2.84
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4