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

• ChemBase编号: 608572
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)CCn2cnc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)CCn1cnc2c1cccc2
• InChI: InChI=1S/C19H24N6O/c1-23-14-21-22-18(23)12-15-6-9-24(10-7-15)19(26)8-11-25-13-20-16-4-2-3-5-17(16)25/h2-5,13-15H,6-12H2,1H3
• InChIKey: CPMFZAPPWBUBLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25963625
• LogD (pH = 7.4): 0.5583852
• Log P: 0.5647084
• 摩尔折射率: 101.1445 cm^3
• 极化性: 38.907284 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.32
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5