3-(azocan-1-ylmethyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 556114
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCCCCCC1)O
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCCCCCC1
• InChI: InChI=1S/C22H34N2O2/c25-21-22(26,19-23-15-7-2-1-3-8-16-23)14-10-18-24(21)17-9-13-20-11-5-4-6-12-20/h4-6,11-12,26H,1-3,7-10,13-19H2
• InChIKey: HHJZGGOMOPECCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-ylmethyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-(azocan-1-ylmethyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-(azocan-1-ylmethyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.478049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03915474
• LogD (pH = 7.4): 0.8467561
• Log P: 3.5093784
• 摩尔折射率: 106.5442 cm^3
• 极化性: 41.69743 Å^3
• 极化表面积: 43.78 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: 4.37
• LOG S: -5.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6