1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 412598
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)CCc2cnccc2)CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCc1cccnc1
• InChI: InChI=1S/C19H24N4O/c1-16-14-21-9-7-18(16)22-10-3-11-23(13-12-22)19(24)6-5-17-4-2-8-20-15-17/h2,4,7-9,14-15H,3,5-6,10-13H2,1H3
• InChIKey: ILJPUMNFKUZJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 1-(3-methyl-4-pyridinyl)-4-[3-(3-pyridinyl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49587092
• LogD (pH = 7.4): 0.6466588
• Log P: 1.5722483
• 摩尔折射率: 95.7236 cm^3
• 极化性: 36.235565 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.61
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4