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

• ChemBase编号: 465723
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(CC(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)CCC1=O)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C21H27FN2O2/c22-18-4-1-15(2-5-18)13-16-9-11-23(12-10-16)21(26)17-3-8-20(25)24(14-17)19-6-7-19/h1-2,4-5,16-17,19H,3,6-14H2
• InChIKey: KGWPEOZSPUWEPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-cyclopropyl-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): 2.4317205
• LogD (pH = 7.4): 2.4317212
• Log P: 2.4317212
• 摩尔折射率: 98.2713 cm^3
• 极化性: 37.777157 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: 2.65
• LOG S: -3.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4