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

• ChemBase编号: 681003
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(CC(=O)N2CC(CCC(=O)N3CCN(Cc4ccccc4)CC3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C24H33N5O3/c1-19-22(26-32-25-19)16-24(31)29-11-5-8-21(18-29)9-10-23(30)28-14-12-27(13-15-28)17-20-6-3-2-4-7-20/h2-4,6-7,21H,5,8-18H2,1H3
• InChIKey: GIDAEAIKELMOMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2591127
• LogD (pH = 7.4): 1.1747398
• Log P: 1.3537061
• 摩尔折射率: 123.3306 cm^3
• 极化性: 46.920757 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -1.9
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 7