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

• ChemBase编号: 603501
• 分子式: C28H29F3N4O3
• 平均质量: 526.5500696
• 单一同位素质量: 526.21917547
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CC1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C28H29F3N4O3/c29-28(30,31)19-5-1-6-21(16-19)32-12-14-33(15-13-32)25(36)18-4-3-11-34(17-18)23-8-2-7-22-24(23)27(38)35(26(22)37)20-9-10-20/h1-2,5-8,16,18,20H,3-4,9-15,17H2
• InChIKey: BSBGBHLCMBAEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclopropyl-4-(3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperidin-1-yl)isoindole-1,3-dione
• 别名: 2-cyclopropyl-4-[3-({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): 3.9756937
• LogD (pH = 7.4): 3.9762168
• Log P: 3.9762235
• 摩尔折射率: 138.2171 cm^3
• 极化性: 50.072395 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -7.52
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4