1-(2-methylphenyl)-4-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 763672
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H32N4O2/c1-3-7-20-16-21(24-29-20)23(28)27-11-6-9-19(17-27)25-12-14-26(15-13-25)22-10-5-4-8-18(22)2/h4-5,8,10,16,19H,3,6-7,9,11-15,17H2,1-2H3
• InChIKey: WIJVFJOKIODHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[(5-propyl-3-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): 2.1017067
• LogD (pH = 7.4): 3.659098
• Log P: 3.9241567
• 摩尔折射率: 117.0946 cm^3
• 极化性: 43.74279 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.56
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3