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

• ChemBase编号: 778198
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CCn1cncn1
• InChI: InChI=1S/C18H22N6O/c1-13-3-2-4-15-17(13)22-18(21-15)14-5-8-23(9-6-14)16(25)7-10-24-12-19-11-20-24/h2-4,11-12,14H,5-10H2,1H3,(H,21,22)
• InChIKey: SVBGRMPIAPDOEU-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-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-methyl-2-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9067489
• LogD (pH = 7.4): 1.2552124
• Log P: 1.2624383
• 摩尔折射率: 106.7237 cm^3
• 极化性: 37.136723 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.7
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4