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

• ChemBase编号: 406795
• 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(c3cc(OC)ccc3)CC2)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F
• InChI: InChI=1S/C33H35FN4O4/c1-42-27-10-3-9-26(21-27)35-16-18-36(19-17-35)31(39)24-7-5-14-37(22-24)29-12-4-11-28-30(29)33(41)38(32(28)40)15-13-23-6-2-8-25(34)20-23/h2-4,6,8-12,20-21,24H,5,7,13-19,22H2,1H3
• InChIKey: QXCFMGNKUMGSDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenyl)ethyl]-4-{3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-fluorophenyl)ethyl]-4-{3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3-fluorophenyl)ethyl]-4-(3-{[4-(3-methoxyphenyl)-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): 4.630601
• LogD (pH = 7.4): 4.6309705
• Log P: 4.6309752
• 摩尔折射率: 161.0794 cm^3
• 极化性: 59.64326 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: 5.33
• LOG S: -7.87
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6