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

• ChemBase编号: 758421
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCC(CC1)Oc1cccc(c1)F)C
• InChI: InChI=1S/C21H30FN3O3/c1-15(2)14-25-11-8-23-21(27)19(25)13-20(26)24-9-6-17(7-10-24)28-18-5-3-4-16(22)12-18/h3-5,12,15,17,19H,6-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: IBPKLAIHLIQRFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30641165
• LogD (pH = 7.4): 1.2530004
• Log P: 1.5199394
• 摩尔折射率: 104.9123 cm^3
• 极化性: 40.803474 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: 2.98
• LOG S: -2.11
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5