1-{3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-oxopropyl}azepan-2-one

• ChemBase编号: 557039
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)CCN2C(=O)CCCCC2)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C20H30N4O2/c1-16-14-18(15-17(2)21-16)22-10-12-24(13-11-22)20(26)7-9-23-8-5-3-4-6-19(23)25/h14-15H,3-13H2,1-2H3
• InChIKey: JDVISBPLBQGWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-oxopropyl}azepan-2-one
• IUPAC传统名: 1-{3-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-oxopropyl}azepan-2-one
• 别名: 1-{3-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-3-oxopropyl}-2-azepanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2394863
• LogD (pH = 7.4): -0.9401564
• Log P: 0.6719174
• 摩尔折射率: 102.3309 cm^3
• 极化性: 39.00141 Å^3
• 极化表面积: 56.75 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: 1.68
• LOG S: -3.25
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4