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

• ChemBase编号: 330426
• 分子式: C31H30F3N5O3
• 平均质量: 577.5968096
• 单一同位素质量: 577.23007451
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)C(F)(F)F)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C31H30F3N5O3/c32-31(33,34)23-5-1-6-24(18-23)36-14-16-38(17-15-36)28(40)22-9-12-37(13-10-22)26-8-2-7-25-27(26)30(42)39(29(25)41)20-21-4-3-11-35-19-21/h1-8,11,18-19,22H,9-10,12-17,20H2
• InChIKey: LRLWINKHQNNFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-4-(4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)isoindole-1,3-dione
• 别名: 2-(3-pyridinylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7891834
• LogD (pH = 7.4): 3.8605428
• Log P: 3.861552
• 摩尔折射率: 153.6156 cm^3
• 极化性: 55.77064 Å^3
• 极化表面积: 77.06 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -6.83
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5