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

• ChemBase编号: 778071
• 分子式: C22H30N6O3
• 平均质量: 426.512
• 单一同位素质量: 426.23793885
• SMILES: c1(CC(=O)N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C22H30N6O3/c1-17-19(25-31-24-17)15-22(30)28-10-4-5-18(16-28)7-8-21(29)27-13-11-26(12-14-27)20-6-2-3-9-23-20/h2-3,6,9,18H,4-5,7-8,10-16H2,1H3
• InChIKey: JWZRXCHHMXBPRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.030099865
• LogD (pH = 7.4): 0.85520214
• Log P: 0.89713836
• 摩尔折射率: 117.3731 cm^3
• 极化性: 43.837494 Å^3
• 极化表面积: 95.67 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: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -3.23
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 6