1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-4-(4-methoxyphenyl)butane-1,4-dione

• ChemBase编号: 673005
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)OC)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O3/c1-28-20-9-7-16(8-10-20)21(26)11-12-22(27)25-13-3-6-19(15-25)24-18-5-2-4-17(23)14-18/h2,4-5,7-10,14,19,24H,3,6,11-13,15H2,1H3
• InChIKey: VZXDMHXCUFJHIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-4-(4-methoxyphenyl)butane-1,4-dione
• IUPAC传统名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-4-(4-methoxyphenyl)butane-1,4-dione
• 别名: 4-{3-[(3-fluorophenyl)amino]-1-piperidinyl}-1-(4-methoxyphenyl)-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.141829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7145035
• LogD (pH = 7.4): 2.721174
• Log P: 2.7212598
• 摩尔折射率: 107.1433 cm^3
• 极化性: 40.3547 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6