3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}propanamide

• ChemBase编号: 691449
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCC1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H34N4O3/c1-17(2)27-14-12-19(13-15-27)16-24-21(28)9-11-23-26-25-22(30-23)10-6-18-4-7-20(29-3)8-5-18/h4-5,7-8,17,19H,6,9-16H2,1-3H3,(H,24,28)
• InChIKey: NFELPCIZFTUNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}propanamide
• IUPAC传统名: N-[(1-isopropylpiperidin-4-yl)methyl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-[(1-isopropyl-4-piperidinyl)methyl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.370902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5939723
• LogD (pH = 7.4): -0.430506
• Log P: 1.8244383
• 摩尔折射率: 118.6998 cm^3
• 极化性: 45.184196 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -4.21
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8