2-[4-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 589521
• 分子式: C31H32N4O4S
• 平均质量: 556.67518
• 单一同位素质量: 556.21442652
• SMILES: N1(C(=O)COc2c(cc(c3cc4c(OCO4)cc3)cc2)CN(Cc2ncsc2)C)C(c2cnccc2)CCCC1
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCCCC1c1cccnc1)c1ccc2c(c1)OCO2)Cc1cscn1
• InChI: InChI=1S/C31H32N4O4S/c1-34(17-26-19-40-20-33-26)16-25-13-22(23-8-10-29-30(14-23)39-21-38-29)7-9-28(25)37-18-31(36)35-12-3-2-6-27(35)24-5-4-11-32-15-24/h4-5,7-11,13-15,19-20,27H,2-3,6,12,16-18,21H2,1H3
• InChIKey: WPRFJQRQTWMGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-2-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy]-1-[2-(pyridin-3-yl)piperidin-1-yl]ethanone
• 别名: (5-(1,3-benzodioxol-5-yl)-2-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethoxy}benzyl)methyl(1,3-thiazol-4-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 16.511013
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2237291
• LogD (pH = 7.4): 4.0029135
• Log P: 4.0274944
• 摩尔折射率: 153.2339 cm^3
• 极化性: 60.880947 Å^3
• 极化表面积: 77.02 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: 7
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.28
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 9