3-(1H-1,3-benzodiazol-1-yl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 560291
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H27N5O/c1-17-22-11-15-24(17)13-9-18-6-4-5-12-26(18)21(27)10-14-25-16-23-19-7-2-3-8-20(19)25/h2-3,7-8,11,15-16,18H,4-6,9-10,12-14H2,1H3
• InChIKey: JXWFXYGMIZPZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-3-oxopropyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52166975
• LogD (pH = 7.4): 1.5874146
• Log P: 1.8386703
• 摩尔折射率: 105.3236 cm^3
• 极化性: 41.717663 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.72
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6