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

• ChemBase编号: 553014
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCn2nnnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CCn1cnnn1
• InChI: InChI=1S/C17H21N7O/c1-12-3-2-4-14-16(12)20-17(19-14)13-5-8-23(9-6-13)15(25)7-10-24-11-18-21-22-24/h2-4,11,13H,5-10H2,1H3,(H,19,20)
• InChIKey: DBKJJWIYYINXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5451172
• LogD (pH = 7.4): 0.89334095
• Log P: 0.9005637
• 摩尔折射率: 106.1228 cm^3
• 极化性: 36.28076 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: 1.48
• LOG S: -2.94
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4