1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 591729
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(CC(CN(CC(N2CCOCC2)(C)C)CC1)O)c1ccncc1
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-18(2,22-9-11-24-12-10-22)15-20-7-8-21(14-17(23)13-20)16-3-5-19-6-4-16/h3-6,17,23H,7-15H2,1-2H3
• InChIKey: OXZWUOUDHGQOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-(2-methyl-2-morpholin-4-ylpropyl)-4-pyridin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• LogD (pH = 7.4): -1.5896195
• Log P: 0.57769763
• 摩尔折射率: 96.4929 cm^3
• 极化性: 37.412067 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.50221
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4421458

Provided by Chembridge

• Log P: 0.44
• LOG S: -1.01
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1