1-cyclopropanecarbonyl-4-[2-(4-fluorophenyl)azetidine-1-carbonyl]piperidine

• ChemBase编号: 724273
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N1(C(=O)C2CCN(C(=O)C3CC3)CC2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H23FN2O2/c20-16-5-3-13(4-6-16)17-9-12-22(17)19(24)15-7-10-21(11-8-15)18(23)14-1-2-14/h3-6,14-15,17H,1-2,7-12H2
• InChIKey: MSMBAYUZKDDQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[2-(4-fluorophenyl)azetidine-1-carbonyl]piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[2-(4-fluorophenyl)azetidine-1-carbonyl]piperidine
• 别名: 1-(cyclopropylcarbonyl)-4-{[2-(4-fluorophenyl)-1-azetidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7257565
• LogD (pH = 7.4): 1.7257571
• Log P: 1.7257571
• 摩尔折射率: 89.0516 cm^3
• 极化性: 34.17782 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.04
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3