(2E)-3-(3-fluorophenyl)-1-[4-(3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one

• ChemBase编号: 618226
• 分子式: C26H28FN3O2S
• 平均质量: 465.5828232
• 单一同位素质量: 465.18862637
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CCC(Oc2cc(CN(Cc3nccs3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1nccs1)Cc1cccc(c1)OC1CCN(CC1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C26H28FN3O2S/c1-29(19-25-28-12-15-33-25)18-21-5-3-7-24(17-21)32-23-10-13-30(14-11-23)26(31)9-8-20-4-2-6-22(27)16-20/h2-9,12,15-17,23H,10-11,13-14,18-19H2,1H3/b9-8+
• InChIKey: FFVDUXGDCYHEJG-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-1-[4-(3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-1-[4-(3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• 别名: 1-[3-({1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.809422
• LogD (pH = 7.4): 3.901044
• Log P: 3.969238
• 摩尔折射率: 130.5668 cm^3
• 极化性: 49.712616 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.28
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8