4-{1-[1-(3-fluorobenzoyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 527642
• 分子式: C22H30FN3O3
• 平均质量: 403.4903032
• 单一同位素质量: 403.22712006
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3cc(F)ccc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H30FN3O3/c23-19-5-1-3-17(15-19)21(27)24-9-6-20(7-10-24)26-8-2-4-18(16-26)22(28)25-11-13-29-14-12-25/h1,3,5,15,18,20H,2,4,6-14,16H2
• InChIKey: GCVNMFIQFVDZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3-fluorobenzoyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(3-fluorobenzoyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(3-fluorobenzoyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2821279
• LogD (pH = 7.4): -0.9641227
• Log P: 1.0916735
• 摩尔折射率: 109.5153 cm^3
• 极化性: 41.722572 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.23
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3