(2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)urea

• ChemBase编号: 598506
• 分子式: C18H26FN5O2
• 平均质量: 363.4297432
• 单一同位素质量: 363.20705332
• SMILES: N1(C(=O)CNC(=O)N)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H26FN5O2/c19-14-3-5-15(6-4-14)22-8-10-23(11-9-22)16-2-1-7-24(13-16)17(25)12-21-18(20)26/h3-6,16H,1-2,7-13H2,(H3,20,21,26)
• InChIKey: SACWKABTOHDDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethylurea
• 别名: N-(2-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.047288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7279683
• LogD (pH = 7.4): -0.059165232
• Log P: 0.34338582
• 摩尔折射率: 97.7348 cm^3
• 极化性: 36.90415 Å^3
• 极化表面积: 81.91 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: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.24
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4