2-(4-fluorophenyl)-1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 594843
• 分子式: C25H29FN4O3
• 平均质量: 452.5211632
• 单一同位素质量: 452.22236903
• SMILES: c1(nonc1C)CN(Cc1cc(OC2CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O3/c1-18-24(28-33-27-18)17-29(2)16-20-4-3-5-23(14-20)32-22-10-12-30(13-11-22)25(31)15-19-6-8-21(26)9-7-19/h3-9,14,22H,10-13,15-17H2,1-2H3
• InChIKey: WEFTVJMHTDAGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-[3-({1-[(4-fluorophenyl)acetyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5338564
• LogD (pH = 7.4): 2.469362
• Log P: 2.513874
• 摩尔折射率: 124.777 cm^3
• 极化性: 47.161823 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.63
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8