4-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}-1-(3-fluorobenzoyl)piperidine

• ChemBase编号: 427431
• 分子式: C31H35FN2O2
• 平均质量: 486.6202032
• 单一同位素质量: 486.26825659
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)Oc1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C31H35FN2O2/c32-28-8-4-7-27(22-28)31(35)34-19-15-30(16-20-34)36-29-11-9-26(10-12-29)23-33-17-13-25(14-18-33)21-24-5-2-1-3-6-24/h1-12,22,25,30H,13-21,23H2
• InChIKey: FLAOYYDVBVWICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}-1-(3-fluorobenzoyl)piperidine
• IUPAC传统名: 4-{4-[(4-benzylpiperidin-1-yl)methyl]phenoxy}-1-(3-fluorobenzoyl)piperidine
• 别名: 4-benzyl-1-(4-{[1-(3-fluorobenzoyl)-4-piperidinyl]oxy}benzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5503573
• LogD (pH = 7.4): 4.168084
• Log P: 5.723306
• 摩尔折射率: 143.0597 cm^3
• 极化性: 54.76688 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.72
• LOG S: -6.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7