5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 773026
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: C(=O)(C1CN(C(=O)CC1)CCOC)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O4/c1-27-13-12-23-14-15(2-7-18(23)24)19(25)22-10-8-20(26,9-11-22)16-3-5-17(21)6-4-16/h3-6,15,26H,2,7-14H2,1H3
• InChIKey: ZQSKTLAXYPTUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-1-(2-methoxyethyl)piperidin-2-one
• 别名: 5-{[4-(4-fluorophenyl)-4-hydroxy-1-piperidinyl]carbonyl}-1-(2-methoxyethyl)-2-piperidinone

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): 0.1697241
• LogD (pH = 7.4): 0.16972464
• Log P: 0.16972478
• 摩尔折射率: 98.9435 cm^3
• 极化性: 38.106945 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.53
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5