3-[4-(3-hydroxyphenyl)piperidin-1-yl]-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 472944
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCN2CCC(c3cc(O)ccc3)CC2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H30N2O2/c1-16-4-3-10-22(15-16)20(24)9-13-21-11-7-17(8-12-21)18-5-2-6-19(23)14-18/h2,5-6,14,16-17,23H,3-4,7-13,15H2,1H3
• InChIKey: FFYBHDNAPZDRAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-hydroxyphenyl)piperidin-1-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[4-(3-hydroxyphenyl)piperidin-1-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 3-{1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.130841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56646436
• LogD (pH = 7.4): 0.9129717
• Log P: 2.3982475
• 摩尔折射率: 97.7678 cm^3
• 极化性: 37.916084 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.82
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4