4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 724698
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CC(=O)NCCC1)O
• Canonical SMILES: O=C1NCCCN(C1)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c23-17-14-21(11-5-10-20-17)15-19(25)9-4-12-22(18(19)24)13-8-16-6-2-1-3-7-16/h1-3,6-7,25H,4-5,8-15H2,(H,20,23)
• InChIKey: SMDWFXDJFULTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-1,4-diazepan-2-one
• 别名: 4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 12.435692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9244157
• LogD (pH = 7.4): -0.27027807
• Log P: 0.10845784
• 摩尔折射率: 96.2991 cm^3
• 极化性: 37.38004 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.08
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5