[2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethyl]urea

• ChemBase编号: 520874
• 分子式: C19H28F3N5O
• 平均质量: 399.4537296
• 单一同位素质量: 399.2245952
• SMILES: C(c1cc(N2CCN(C3CN(CCNC(=O)N)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)NCCN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H28F3N5O/c20-19(21,22)15-3-1-4-16(13-15)26-9-11-27(12-10-26)17-5-2-7-25(14-17)8-6-24-18(23)28/h1,3-4,13,17H,2,5-12,14H2,(H3,23,24,28)
• InChIKey: OOCOYFYGAPUVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethyl]urea
• IUPAC传统名: 2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethylurea
• 别名: N-[2-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 15.514726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1538115
• LogD (pH = 7.4): 0.6328999
• Log P: 1.9787841
• 摩尔折射率: 103.811 cm^3
• 极化性: 38.556618 Å^3
• 极化表面积: 64.84 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.82
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6