5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-[2-(3-fluorophenyl)ethyl]piperidin-2-one

• ChemBase编号: 629645
• 分子式: C27H31FN2O3
• 平均质量: 450.5450432
• 单一同位素质量: 450.23187108
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C27H31FN2O3/c1-20(31)27(23-7-3-2-4-8-23)13-16-29(17-14-27)26(33)22-10-11-25(32)30(19-22)15-12-21-6-5-9-24(28)18-21/h2-9,18,22H,10-17,19H2,1H3
• InChIKey: VQGVDSJADNOPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-[2-(3-fluorophenyl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-[2-(3-fluorophenyl)ethyl]piperidin-2-one
• 别名: 5-[(4-acetyl-4-phenyl-1-piperidinyl)carbonyl]-1-[2-(3-fluorophenyl)ethyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.356087
• LogD (pH = 7.4): 3.3560877
• Log P: 3.3560877
• 摩尔折射率: 125.5701 cm^3
• 极化性: 48.233364 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6