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

• ChemBase编号: 375544
• 分子式: C22H33F3N4O
• 平均质量: 426.5188296
• 单一同位素质量: 426.26064636
• SMILES: C(c1cc(N2CCN(C3CN(CCC(=O)NC(C)C)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(NC(=O)CCN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H33F3N4O/c1-17(2)26-21(30)8-10-27-9-4-7-20(16-27)29-13-11-28(12-14-29)19-6-3-5-18(15-19)22(23,24)25/h3,5-6,15,17,20H,4,7-14,16H2,1-2H3,(H,26,30)
• InChIKey: RDPJDHXGVVVUJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.132158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33266518
• LogD (pH = 7.4): 1.22639
• Log P: 3.1955793
• 摩尔折射率: 114.411 cm^3
• 极化性: 42.877655 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.96
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7