1-(3-chlorophenyl)-4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 661183
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H29ClN4O2/c1-3-20-21(16(2)29-24-20)22(28)27-9-5-8-19(15-27)26-12-10-25(11-13-26)18-7-4-6-17(23)14-18/h4,6-7,14,19H,3,5,8-13,15H2,1-2H3
• InChIKey: HUIHQQAWHKTCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(3-chlorophenyl)-4-{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.82944
• LogD (pH = 7.4): 3.295999
• Log P: 3.4937446
• 摩尔折射率: 117.3236 cm^3
• 极化性: 43.780117 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: 3.12
• LOG S: -4.42
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3