1-(3-methylpyridin-4-yl)-4-[3-(piperidin-3-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 473905
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C23H30N4O/c1-18-16-25-10-8-22(18)26-11-4-12-27(14-13-26)23(28)20-6-2-5-19(15-20)21-7-3-9-24-17-21/h2,5-6,8,10,15-16,21,24H,3-4,7,9,11-14,17H2,1H3
• InChIKey: OIUDIIHDNHYPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[3-(piperidin-3-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[3-(piperidin-3-yl)benzoyl]-1,4-diazepane
• 别名: 1-(3-methylpyridin-4-yl)-4-(3-piperidin-3-ylbenzoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6523234
• LogD (pH = 7.4): -0.8487724
• Log P: 2.5482054
• 摩尔折射率: 114.5721 cm^3
• 极化性: 43.166 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3