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

• ChemBase编号: 370061
• 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)CCC)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H31N3O2/c1-2-10-22-11-5-17(6-12-22)15-19(24)23-13-7-20(25,8-14-23)18-4-3-9-21-16-18/h3-4,9,16-17,25H,2,5-8,10-15H2,1H3
• InChIKey: NHYIOBNYGVJSDG-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-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 1-[(1-propyl-4-piperidinyl)acetyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

Provided by Chembridge

• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.94

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.785579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6747596
• LogD (pH = 7.4): -1.2229267
• Log P: 0.7202505
• 摩尔折射率: 99.9029 cm^3
• 极化性: 38.942997 Å^3
• 极化表面积: 56.67 Å^2