3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 708425
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: N1(C(c2nccs2)CCCC1)C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N5O2S/c28-21(27-11-4-3-7-18(27)22-23-10-12-30-22)9-8-19-25-26-20(29-19)13-15-14-24-17-6-2-1-5-16(15)17/h1-2,5-6,10,12,14,18,24H,3-4,7-9,11,13H2
• InChIKey: JPPHOGHAZLQQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 3-[(5-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-piperidinyl]propyl}-1,3,4-oxadiazol-2-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1177788
• LogD (pH = 7.4): 2.1179419
• Log P: 2.1179438
• 摩尔折射率: 115.2176 cm^3
• 极化性: 44.577595 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 0.34
• LOG S: -6.11
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6