1-[3-(methoxymethyl)piperidin-1-yl]-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 509428
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-30-18-20-6-5-15-28(17-20)25(29)14-13-23-26-27-24(31-23)16-19-9-11-22(12-10-19)21-7-3-2-4-8-21/h2-4,7-12,20H,5-6,13-18H2,1H3
• InChIKey: CEQJZAKEKYOGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methoxymethyl)piperidin-1-yl]-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[3-(methoxymethyl)piperidin-1-yl]-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 1-{3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6109958
• LogD (pH = 7.4): 2.610996
• Log P: 2.610996
• 摩尔折射率: 121.4267 cm^3
• 极化性: 47.320522 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -5.41
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7