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

• ChemBase编号: 715160
• 分子式: C30H31FN4O2S
• 平均质量: 530.6561432
• 单一同位素质量: 530.21517547
• SMILES: N1(C(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN(Cc2ncsc2)C)C(c2cnccc2)CCCC1
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCCCC1c1cccnc1)c1ccc(cc1)F)Cc1cscn1
• InChI: InChI=1S/C30H31FN4O2S/c1-34(18-27-20-38-21-33-27)17-25-15-23(22-7-10-26(31)11-8-22)9-12-29(25)37-19-30(36)35-14-3-2-6-28(35)24-5-4-13-32-16-24/h4-5,7-13,15-16,20-21,28H,2-3,6,14,17-19H2,1H3
• InChIKey: GXZZNDKQWFYEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethanone
• 别名: 1-(4'-fluoro-4-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethoxy}-3-biphenylyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.511013
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7411356
• LogD (pH = 7.4): 4.5222473
• Log P: 4.546963
• 摩尔折射率: 147.6834 cm^3
• 极化性: 58.067005 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.37
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9