1-(1-benzoylpiperidin-4-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 364942
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCC(N2CCN(c3c(cncc3)C)CCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C23H30N4O/c1-19-18-24-11-8-22(19)26-13-5-12-25(16-17-26)21-9-14-27(15-10-21)23(28)20-6-3-2-4-7-20/h2-4,6-8,11,18,21H,5,9-10,12-17H2,1H3
• InChIKey: VTIKXWSDWUXNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzoylpiperidin-4-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(1-benzoylpiperidin-4-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(1-benzoylpiperidin-4-yl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5425544
• LogD (pH = 7.4): 0.23829512
• Log P: 2.3919928
• 摩尔折射率: 114.6792 cm^3
• 极化性: 43.247093 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3