1-cyclopentyl-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 442754
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(CC(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C23H31FN2O2/c24-20-8-5-17(6-9-20)15-18-11-13-25(14-12-18)23(28)19-7-10-22(27)26(16-19)21-3-1-2-4-21/h5-6,8-9,18-19,21H,1-4,7,10-16H2
• InChIKey: YBXKXQPZQCUIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-cyclopentyl-5-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3208578
• LogD (pH = 7.4): 3.3208585
• Log P: 3.3208585
• 摩尔折射率: 107.4733 cm^3
• 极化性: 41.4511 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.53
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4