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

• ChemBase编号: 862907
• 分子式: C33H35FN4O4
• 平均质量: 570.6538032
• 单一同位素质量: 570.26423384
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(OCC)cccc3)CC2)CCC1)Cc1cc(F)ccc1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C33H35FN4O4/c1-2-42-29-14-4-3-12-27(29)35-16-18-36(19-17-35)31(39)24-9-7-15-37(22-24)28-13-6-11-26-30(28)33(41)38(32(26)40)21-23-8-5-10-25(34)20-23/h3-6,8,10-14,20,24H,2,7,9,15-19,21-22H2,1H3
• InChIKey: HCRAHHWPCNXSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-ethoxyphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(3-fluorobenzyl)-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): 4.698864
• LogD (pH = 7.4): 4.699119
• Log P: 4.699122
• 摩尔折射率: 161.073 cm^3
• 极化性: 59.6419 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.53
• LOG S: -7.17
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5