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

• ChemBase编号: 833403
• 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(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H26FN5O2/c19-15-5-1-2-6-16(15)23-10-8-22(9-11-23)14-4-3-7-24(13-14)17(25)12-21-18(20)26/h1-2,5-6,14H,3-4,7-13H2,(H3,20,21,26)
• InChIKey: CYWAJFFXVUUGPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.995422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3153158
• LogD (pH = 7.4): 0.14775465
• Log P: 0.34338582
• 摩尔折射率: 97.7348 cm^3
• 极化性: 36.905403 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: 0.74
• LOG S: -2.48
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4