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

• ChemBase编号: 345751
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC1CC1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H29N5O2/c29-23(28-13-11-27(12-14-28)16-17-5-6-17)10-9-22-26-25-21(30-22)8-7-18-15-24-20-4-2-1-3-19(18)20/h1-4,15,17,24H,5-14,16H2
• InChIKey: WCYPVIBWTXFUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)piperazin-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-[4-(cyclopropylmethyl)-1-piperazinyl]-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): -0.5771425
• LogD (pH = 7.4): 1.1467022
• Log P: 1.6714545
• 摩尔折射率: 116.7754 cm^3
• 极化性: 45.289684 Å^3
• 极化表面积: 78.26 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: 0.98
• LOG S: -4.32
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 8