2,6-dimethyl-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 386823
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H29N3O2/c1-17-16-20(26)21(18(2)23-17)22(27)25-13-7-12-24(14-15-25)11-6-10-19-8-4-3-5-9-19/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H,23,26)
• InChIKey: MKKLQDIZXQGGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2,6-dimethyl-3-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-4-one
• 别名: 2,6-dimethyl-3-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.783165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.091404095
• LogD (pH = 7.4): 1.6570733
• Log P: 2.270332
• 摩尔折射率: 111.8286 cm^3
• 极化性: 41.723682 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5