1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 374672
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N1C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H30N6O2/c32-25(31-14-4-3-5-20(31)12-15-30-16-13-26-18-30)11-10-24-29-28-23(33-24)9-8-19-17-27-22-7-2-1-6-21(19)22/h1-2,6-7,13,16-18,20,27H,3-5,8-12,14-15H2
• InChIKey: HIAWHPPXEZILTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 3-{2-[5-(3-{2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}-3-oxopropyl)-1,3,4-oxadiazol-2-yl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3879501
• LogD (pH = 7.4): 1.8521227
• Log P: 1.9207776
• 摩尔折射率: 127.4014 cm^3
• 极化性: 49.05849 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -6.58
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 9