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

• ChemBase编号: 731863
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCCCC1)CC(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CN1CCCCCC1=O)Cc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c24-19(15-17-7-3-1-4-8-17)18-10-13-22(14-11-18)21(26)16-23-12-6-2-5-9-20(23)25/h1,3-4,7-8,18-19,24H,2,5-6,9-16H2
• InChIKey: FWRQSLFTVBTXFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5031586
• LogD (pH = 7.4): 1.5031587
• Log P: 1.5031587
• 摩尔折射率: 101.6369 cm^3
• 极化性: 39.45422 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5