3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 598877
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c1(nnc(o1)CCC(=O)N1CCC(Sc2c(C)cccc2)CC1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C25H29N3O3S/c1-18-8-6-7-11-21(18)32-20-14-16-28(17-15-20)23(29)13-12-22-26-27-25(31-22)24(30-2)19-9-4-3-5-10-19/h3-11,20,24H,12-17H2,1-2H3
• InChIKey: YTJLQVBQRFUVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1723602
• LogD (pH = 7.4): 3.1723602
• Log P: 3.1723602
• 摩尔折射率: 128.6047 cm^3
• 极化性: 49.01032 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: 1.15
• LOG S: -5.43
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7