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

• ChemBase编号: 317877
• 分子式: C31H33N5O5
• 平均质量: 555.62422
• 单一同位素质量: 555.24816918
• SMILES: N1(C(=O)COc2c(cc(c3cc4c(OCO4)cc3)cc2)CN(Cc2nonc2C)C)C(c2cnccc2)CCCC1
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCCCC1c1cccnc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H33N5O5/c1-21-26(34-41-33-21)18-35(2)17-25-14-22(23-9-11-29-30(15-23)40-20-39-29)8-10-28(25)38-19-31(37)36-13-4-3-7-27(36)24-6-5-12-32-16-24/h5-6,8-12,14-16,27H,3-4,7,13,17-20H2,1-2H3
• InChIKey: MPAXQGDUASWPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 16.511013
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.3415537
• LogD (pH = 7.4): 3.0677888
• Log P: 3.0889173
• 摩尔折射率: 152.9876 cm^3
• 极化性: 59.985485 Å^3
• 极化表面积: 103.05 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: 9
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.44
• 极化表面积: 103.05 Å^2
• 可自由旋转的化学键: 9