1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 531201
• 分子式: C32H37F3N4O2
• 平均质量: 566.6569896
• 单一同位素质量: 566.2868611
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C32H37F3N4O2/c33-32(34,35)29-7-1-4-26(18-29)19-31(40)39-13-3-6-28(23-39)24-41-30-10-8-25(9-11-30)21-37-14-16-38(17-15-37)22-27-5-2-12-36-20-27/h1-2,4-5,7-12,18,20,28H,3,6,13-17,19,21-24H2
• InChIKey: BSWGBMBMGIHUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 1-(3-pyridinylmethyl)-4-{4-[(1-{[3-(trifluoromethyl)phenyl]acetyl}-3-piperidinyl)methoxy]benzyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2537024
• LogD (pH = 7.4): 3.9973202
• Log P: 4.578938
• 摩尔折射率: 154.7068 cm^3
• 极化性: 58.79656 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.08
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9