1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 335075
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(CC(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)c(onc1C)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C22H29ClN4O2/c1-16-21(17(2)29-24-16)14-22(28)27-8-4-7-20(15-27)26-11-9-25(10-12-26)19-6-3-5-18(23)13-19/h3,5-6,13,20H,4,7-12,14-15H2,1-2H3
• InChIKey: HMYOUKHUZUCCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 1-(3-chlorophenyl)-4-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72277164
• LogD (pH = 7.4): 2.3838325
• Log P: 2.773374
• 摩尔折射率: 116.7481 cm^3
• 极化性: 43.98409 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.99
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4