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

• ChemBase编号: 590389
• 分子式: C31H32N4O5
• 平均质量: 540.60958
• 单一同位素质量: 540.23727014
• SMILES: n1c(oc(n1)CN(Cc1cc(OC2CCN(C(=O)Cc3cc4c(OCO4)cc3)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H32N4O5/c1-34(20-29-32-33-31(40-29)24-7-3-2-4-8-24)19-23-6-5-9-26(16-23)39-25-12-14-35(15-13-25)30(36)18-22-10-11-27-28(17-22)38-21-37-27/h2-11,16-17,25H,12-15,18-21H2,1H3
• InChIKey: LQKVYLKZZJIVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-{4-[3-({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}ethanone
• 别名: (3-{[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]oxy}benzyl)methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8529037
• LogD (pH = 7.4): 3.1513743
• Log P: 3.2720947
• 摩尔折射率: 161.2418 cm^3
• 极化性: 58.4607 Å^3
• 极化表面积: 90.16 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: 8
• 质子供体: 0
• Log P: 1.66
• LOG S: -4.46
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 9