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

• ChemBase编号: 350201
• 分子式: C30H33F3N4O4
• 平均质量: 570.6026296
• 单一同位素质量: 570.24539022
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)C(F)(F)F)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C30H33F3N4O4/c31-30(32,33)21-4-1-5-22(18-21)34-13-15-36(16-14-34)27(38)20-9-11-35(12-10-20)25-8-2-7-24-26(25)29(40)37(28(24)39)19-23-6-3-17-41-23/h1-2,4-5,7-8,18,20,23H,3,6,9-17,19H2
• InChIKey: GOVXVBQCGYFFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-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-(oxolan-2-ylmethyl)-4-(4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)isoindole-1,3-dione
• 别名: 2-(tetrahydro-2-furanylmethyl)-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): 3.7727273
• LogD (pH = 7.4): 3.7733326
• Log P: 3.7733405
• 摩尔折射率: 149.4146 cm^3
• 极化性: 54.46536 Å^3
• 极化表面积: 73.4 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: 3.41
• LOG S: -7.27
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5