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

• ChemBase编号: 793971
• 分子式: C20H29F3N4O
• 平均质量: 398.4656696
• 单一同位素质量: 398.22934623
• SMILES: C(c1cc(N2CCN(C3CN(CCC(=O)NC)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CNC(=O)CCN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H29F3N4O/c1-24-19(28)7-9-25-8-3-6-18(15-25)27-12-10-26(11-13-27)17-5-2-4-16(14-17)20(21,22)23/h2,4-5,14,18H,3,6-13,15H2,1H3,(H,24,28)
• InChIKey: XPXGFKCRNYNYJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.287962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1345593
• LogD (pH = 7.4): 0.3381388
• Log P: 2.4221964
• 摩尔折射率: 105.2436 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: 2.23
• LOG S: -4.01
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6