1-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 836570
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: C(CN1CCN(Cc2cnccc2)CCC1)(CN1CCOCC1)(C)C
• Canonical SMILES: CC(CN1CCOCC1)(CN1CCCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C20H34N4O/c1-20(2,18-24-11-13-25-14-12-24)17-23-8-4-7-22(9-10-23)16-19-5-3-6-21-15-19/h3,5-6,15H,4,7-14,16-18H2,1-2H3
• InChIKey: UEOIYYUPQQOXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[2,2-dimethyl-3-(morpholin-4-yl)propyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-(2,2-dimethyl-3-morpholin-4-ylpropyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2159421
• LogD (pH = 7.4): -0.5624678
• Log P: 1.4358284
• 摩尔折射率: 104.0776 cm^3
• 极化性: 40.879593 Å^3
• 极化表面积: 31.84 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -0.14
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6