1-(6-hydroxy-4-{[3-(morpholin-4-yl)phenyl]methyl}-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 532549
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CC)CC(CN(Cc2cc(N3CCOCC3)ccc2)CC1)O
• Canonical SMILES: CCC(=O)N1CCN(CC(C1)O)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-2-19(24)22-7-6-20(14-18(23)15-22)13-16-4-3-5-17(12-16)21-8-10-25-11-9-21/h3-5,12,18,23H,2,6-11,13-15H2,1H3
• InChIKey: CPOQKJAXWLPFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[3-(morpholin-4-yl)phenyl]methyl}-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[3-(morpholin-4-yl)phenyl]methyl}-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-(3-morpholin-4-ylbenzyl)-4-propionyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1490659
• LogD (pH = 7.4): 0.5291176
• Log P: 0.9484008
• 摩尔折射率: 99.0145 cm^3
• 极化性: 37.99738 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.25
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4