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

• ChemBase编号: 776023
• 分子式: C28H30N4O3S
• 平均质量: 502.6278
• 单一同位素质量: 502.20386184
• SMILES: n1c(oc(n1)CN(Cc1cc(OC2CCN(C(=O)Cc3cscc3)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C28H30N4O3S/c1-31(19-26-29-30-28(35-26)23-7-3-2-4-8-23)18-21-6-5-9-25(16-21)34-24-10-13-32(14-11-24)27(33)17-22-12-15-36-20-22/h2-9,12,15-16,20,24H,10-11,13-14,17-19H2,1H3
• InChIKey: PKHPNKISAXZUEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0101123
• LogD (pH = 7.4): 3.3085828
• Log P: 3.4293032
• 摩尔折射率: 152.5807 cm^3
• 极化性: 54.645016 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -5.1
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9