1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one

• ChemBase编号: 655710
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C(=O)(N1CCC(CC1)(c1ccc(cc1)F)O)CC1CN(C(C)C)CCO1
• Canonical SMILES: CC(N1CCOC(C1)CC(=O)N1CCC(CC1)(O)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H29FN2O3/c1-15(2)23-11-12-26-18(14-23)13-19(24)22-9-7-20(25,8-10-22)16-3-5-17(21)6-4-16/h3-6,15,18,25H,7-14H2,1-2H3
• InChIKey: NSUQSNUXUSTIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[4-(propan-2-yl)morpholin-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-(4-isopropylmorpholin-2-yl)ethanone
• 别名: 4-(4-fluorophenyl)-1-[(4-isopropylmorpholin-2-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6882498
• LogD (pH = 7.4): 0.934505
• Log P: 1.269228
• 摩尔折射率: 98.7427 cm^3
• 极化性: 38.370934 Å^3
• 极化表面积: 53.01 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: 1.57
• LOG S: -3.2
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4