1-[1-(3-methylbenzoyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 345670
• 分子式: C24H28F3N3O
• 平均质量: 431.4938296
• 单一同位素质量: 431.21844719
• SMILES: N1(C(=O)c2cc(ccc2)C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H28F3N3O/c1-18-5-2-6-19(15-18)23(31)30-10-4-9-22(17-30)29-13-11-28(12-14-29)21-8-3-7-20(16-21)24(25,26)27/h2-3,5-8,15-16,22H,4,9-14,17H2,1H3
• InChIKey: OFDHNHRUAWGOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylbenzoyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(3-methylbenzoyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(3-methylbenzoyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8677819
• LogD (pH = 7.4): 4.5157204
• Log P: 4.884957
• 摩尔折射率: 117.7236 cm^3
• 极化性: 43.265514 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.93
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3