3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 729101
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1c(onc1C)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C22H31N5O2/c1-18-23-21(29-24-18)17-25-11-9-19(10-12-25)7-8-22(28)27-15-13-26(14-16-27)20-5-3-2-4-6-20/h2-6,19H,7-17H2,1H3
• InChIKey: HFJVJZMOSQPFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanoyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.796529
• LogD (pH = 7.4): 2.3336015
• Log P: 2.5766191
• 摩尔折射率: 114.8904 cm^3
• 极化性: 43.15575 Å^3
• 极化表面积: 65.71 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: 0
• Log P: 1.68
• LOG S: -3.53
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6