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

• ChemBase编号: 739196
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O3/c31-26(30-14-6-9-21(17-30)32-18-19-7-2-1-3-8-19)13-12-24-28-29-25(33-24)15-20-16-27-23-11-5-4-10-22(20)23/h1-5,7-8,10-11,16,21,27H,6,9,12-15,17-18H2
• InChIKey: ZRFBNWIVXLKMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)piperidin-1-yl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[3-(benzyloxy)piperidin-1-yl]-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 3-[(5-{3-[3-(benzyloxy)-1-piperidinyl]-3-oxopropyl}-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): 2.7422512
• LogD (pH = 7.4): 2.7422512
• Log P: 2.7422512
• 摩尔折射率: 127.0496 cm^3
• 极化性: 49.32614 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -6.2
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8