1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 840896
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2ccc(cc2)OC)[C@H](CCC[C@H]1C)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C21H29N3O3/c1-15-5-4-6-16(2)24(15)21(25)14-13-20-23-22-19(27-20)12-9-17-7-10-18(26-3)11-8-17/h7-8,10-11,15-16H,4-6,9,12-14H2,1-3H3/t15-,16+
• InChIKey: ODXWEECFOQPESM-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: (2R*,6S*)-1-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2,6-dimethylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4708402
• LogD (pH = 7.4): 2.4708407
• Log P: 2.4708407
• 摩尔折射率: 105.1396 cm^3
• 极化性: 39.978317 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -4.02
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6