2-[4-(1,4-diazepane-1-carbonyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 457155
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCCNCC1)c1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1)COc1ccc(cc1)C(=O)N1CCCNCC1
• InChI: InChI=1S/C19H27N3O3/c23-18(21-11-2-1-3-12-21)15-25-17-7-5-16(6-8-17)19(24)22-13-4-9-20-10-14-22/h5-8,20H,1-4,9-15H2
• InChIKey: DYGJDQJKCXHXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-diazepane-1-carbonyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(1,4-diazepane-1-carbonyl)phenoxy]-1-(piperidin-1-yl)ethanone
• 别名: 1-[4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.272549
• LogD (pH = 7.4): -0.63966334
• Log P: 0.60635734
• 摩尔折射率: 96.856 cm^3
• 极化性: 37.21958 Å^3
• 极化表面积: 61.88 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: 0.95
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4