1-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}azepan-2-one

• ChemBase编号: 488414
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCCCC1)CC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CN1CCCCCC1=O)CCc1ccccc1
• InChI: InChI=1S/C22H32N2O3/c25-20(11-10-18-7-3-1-4-8-18)19-12-15-23(16-13-19)22(27)17-24-14-6-2-5-9-21(24)26/h1,3-4,7-8,19-20,25H,2,5-6,9-17H2
• InChIKey: ZXROJCLSWPFEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}azepan-2-one
• IUPAC传统名: 1-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}azepan-2-one
• 别名: 1-{2-[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]-2-oxoethyl}-2-azepanone

理论计算性质

JChem

• Acid pKa: 14.935212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9477273
• LogD (pH = 7.4): 1.9477273
• Log P: 1.9477273
• 摩尔折射率: 106.2379 cm^3
• 极化性: 41.29613 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6