1-(4-fluorophenyl)-4-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 378832
• 分子式: C27H26FNO4
• 平均质量: 447.4980432
• 单一同位素质量: 447.18458654
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H26FNO4/c1-33-24-11-8-19-15-21(5-4-20(19)16-24)27(32)22-3-2-14-29(17-22)26(31)13-12-25(30)18-6-9-23(28)10-7-18/h4-11,15-16,22H,2-3,12-14,17H2,1H3
• InChIKey: RPQAQTCHAWVACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[3-(6-methoxy-2-naphthoyl)-1-piperidinyl]-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 14.994302
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9539301
• LogD (pH = 7.4): 3.9539301
• Log P: 3.9539301
• 摩尔折射率: 124.1445 cm^3
• 极化性: 48.588634 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.9
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6