4-(2,2-dimethylpropyl)-3-{2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 528002
• 分子式: C22H32FN3O3
• 平均质量: 405.5061832
• 单一同位素质量: 405.24277012
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)Oc1cccc(c1)F)CC(C)(C)C
• InChI: InChI=1S/C22H32FN3O3/c1-22(2,3)15-26-12-9-24-21(28)19(26)14-20(27)25-10-7-17(8-11-25)29-18-6-4-5-16(23)13-18/h4-6,13,17,19H,7-12,14-15H2,1-3H3,(H,24,28)
• InChIKey: NEUVHCDZBJNBFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.247471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2041554
• LogD (pH = 7.4): 1.6887448
• Log P: 1.8979403
• 摩尔折射率: 109.3104 cm^3
• 极化性: 42.638367 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: 3.38
• LOG S: -2.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6