1-[3-(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: 597009
• 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)C1CN(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)CCn1cncn1
• InChI: InChI=1S/C18H22N6O/c1-13-4-2-6-15-17(13)22-18(21-15)14-5-3-8-23(10-14)16(25)7-9-24-12-19-11-20-24/h2,4,6,11-12,14H,3,5,7-10H2,1H3,(H,21,22)
• InChIKey: OJCADGGBMSUKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(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-[3-(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]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0763711
• LogD (pH = 7.4): 1.4115368
• Log P: 1.4183457
• 摩尔折射率: 106.5697 cm^3
• 极化性: 37.136646 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: 1.25
• LOG S: -2.73
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4