3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 425110
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCC(CC1)Oc1cccc(c1)C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)15-25-12-9-23-22(27)20(25)14-21(26)24-10-7-18(8-11-24)28-19-6-4-5-17(3)13-19/h4-6,13,16,18,20H,7-12,14-15H2,1-3H3,(H,23,27)
• InChIKey: HVSCTXGZKARALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one
• 别名: 4-isobutyl-3-{2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.2214365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06430771
• LogD (pH = 7.4): 1.6237211
• Log P: 1.8906589
• 摩尔折射率: 109.7371 cm^3
• 极化性: 42.88031 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -2.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5