4-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propanamido}benzamide

• ChemBase编号: 676688
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(c2c(cncc2)C)CCN(CCC(=O)Nc2ccc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H27N5O2/c1-16-15-23-9-7-19(16)26-11-2-10-25(13-14-26)12-8-20(27)24-18-5-3-17(4-6-18)21(22)28/h3-7,9,15H,2,8,10-14H2,1H3,(H2,22,28)(H,24,27)
• InChIKey: JIEZXZLAONTQHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propanamido}benzamide
• IUPAC传统名: 4-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propanamido}benzamide
• 别名: 4-({3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propanoyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.5128355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4543989
• LogD (pH = 7.4): -0.6358003
• Log P: 1.2840562
• 摩尔折射率: 112.4261 cm^3
• 极化性: 41.48419 Å^3
• 极化表面积: 91.56 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.38
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6