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

• ChemBase编号: 717089
• 分子式: C20H29F3N4O
• 平均质量: 398.4656696
• 单一同位素质量: 398.22934623
• SMILES: C(c1cc(N2CCN(C3CN(CCNC(=O)C)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)NCCN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H29F3N4O/c1-16(28)24-7-9-25-8-3-6-19(15-25)27-12-10-26(11-13-27)18-5-2-4-17(14-18)20(21,22)23/h2,4-5,14,19H,3,6-13,15H2,1H3,(H,24,28)
• InChIKey: IBCCDMKQNAKNMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.094929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8324888
• LogD (pH = 7.4): 0.9526262
• Log P: 2.3123295
• 摩尔折射率: 105.1343 cm^3
• 极化性: 39.22133 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 1.99
• LOG S: -3.8
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6