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

• ChemBase编号: 833217
• 分子式: C18H26ClN5O2
• 平均质量: 379.88434
• 单一同位素质量: 379.17750278
• SMILES: N1(C(=O)CNC(=O)N)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H26ClN5O2/c19-14-3-1-4-15(11-14)22-7-9-23(10-8-22)16-5-2-6-24(13-16)17(25)12-21-18(20)26/h1,3-4,11,16H,2,5-10,12-13H2,(H3,20,21,26)
• InChIKey: OJRARPLCTXFTFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.036196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.293592
• LogD (pH = 7.4): 0.38488925
• Log P: 0.80472857
• 摩尔折射率: 102.3232 cm^3
• 极化性: 39.094254 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: 1.33
• LOG S: -3.1
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4