1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 712715
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H31N3O2/c1-16(2)22-10-5-17(6-11-22)14-19(24)23-12-7-20(25,8-13-23)18-4-3-9-21-15-18/h3-4,9,15-17,25H,5-8,10-14H2,1-2H3
• InChIKey: FTGCWLHTHQERKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(1-isopropylpiperidin-4-yl)ethanone
• 别名: 1-[(1-isopropyl-4-piperidinyl)acetyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.785578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7748756
• LogD (pH = 7.4): -1.3110155
• Log P: 0.6143031
• 摩尔折射率: 99.7977 cm^3
• 极化性: 38.942997 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.79
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4