2-[(3-fluorophenyl)methyl]-4-(4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 418391
• 分子式: C32H30F4N4O3
• 平均质量: 594.5992128
• 单一同位素质量: 594.22540372
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C32H30F4N4O3/c33-24-6-1-4-21(18-24)20-40-30(42)26-8-3-9-27(28(26)31(40)43)38-12-10-22(11-13-38)29(41)39-16-14-37(15-17-39)25-7-2-5-23(19-25)32(34,35)36/h1-9,18-19,22H,10-17,20H2
• InChIKey: XKUSDBNPIPEDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-(4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-(4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-[4-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2213144
• LogD (pH = 7.4): 5.2219186
• Log P: 5.221926
• 摩尔折射率: 155.9889 cm^3
• 极化性: 56.377926 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.08
• LOG S: -8.58
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5