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

• ChemBase编号: 590537
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2c[nH]c3c2cccc3)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N5O2/c30-24(29-14-6-4-10-21(29)20-9-3-5-13-25-20)12-11-22-27-28-23(31-22)15-17-16-26-19-8-2-1-7-18(17)19/h1-3,5,7-9,13,16,21,26H,4,6,10-12,14-15H2
• InChIKey: DHHXDGWCKYQSCI-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-(pyridin-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-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 3-[(5-{3-oxo-3-[2-(2-pyridinyl)-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): 2.2355103
• LogD (pH = 7.4): 2.2496011
• Log P: 2.249784
• 摩尔折射率: 118.0031 cm^3
• 极化性: 45.894184 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: 0.04
• LOG S: -6.33
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6