4-[3-({1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine

• ChemBase编号: 671333
• 分子式: C23H26F2N2O3
• 平均质量: 416.4609464
• 单一同位素质量: 416.19114914
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(Cc3cc(c(cc3)F)F)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ccc(c(c1)F)F)N1CCOCC1
• InChI: InChI=1S/C23H26F2N2O3/c24-21-5-4-17(14-22(21)25)16-26-8-6-19(7-9-26)30-20-3-1-2-18(15-20)23(28)27-10-12-29-13-11-27/h1-5,14-15,19H,6-13,16H2
• InChIKey: PTLGBLYMRLGQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine
• IUPAC传统名: 4-[3-({1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine
• 别名: 4-(3-{[1-(3,4-difluorobenzyl)-4-piperidinyl]oxy}benzoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2724565
• LogD (pH = 7.4): 2.735896
• Log P: 2.9317496
• 摩尔折射率: 110.964 cm^3
• 极化性: 41.968716 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.42
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5