1-[2-(methoxymethyl)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 404259
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(nnc(o1)CCC(=O)N1C(COC)CCCC1)c1cscc1
• Canonical SMILES: COCC1CCCCN1C(=O)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C16H21N3O3S/c1-21-10-13-4-2-3-8-19(13)15(20)6-5-14-17-18-16(22-14)12-7-9-23-11-12/h7,9,11,13H,2-6,8,10H2,1H3
• InChIKey: BDTUBTICQNGTFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2113923
• LogD (pH = 7.4): 1.2113924
• Log P: 1.2113924
• 摩尔折射率: 98.9963 cm^3
• 极化性: 34.026577 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -3.56
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5