1-cyclopropyl-5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 539333
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: N1(CC(C(=O)N2CCC(Oc3cc(F)ccc3)CC2)CCC1=O)C1CC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H25FN2O3/c21-15-2-1-3-18(12-15)26-17-8-10-22(11-9-17)20(25)14-4-7-19(24)23(13-14)16-5-6-16/h1-3,12,14,16-17H,4-11,13H2
• InChIKey: AYNYIVDMBIKSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopropyl-5-{[4-(3-fluorophenoxy)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.368174
• LogD (pH = 7.4): 1.3681746
• Log P: 1.3681746
• 摩尔折射率: 94.8689 cm^3
• 极化性: 36.72326 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4