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

• ChemBase编号: 407729
• 分子式: C30H29FN4O5
• 平均质量: 544.5734632
• 单一同位素质量: 544.21219827
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C(=O)c3occc3)CC2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C30H29FN4O5/c31-22-5-1-4-20(18-22)19-35-28(37)23-6-2-7-24(26(23)30(35)39)32-11-9-21(10-12-32)27(36)33-13-15-34(16-14-33)29(38)25-8-3-17-40-25/h1-8,17-18,21H,9-16,19H2
• InChIKey: PTLXOCVYHKCLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-{4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-(4-{[4-(2-furoyl)-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): 2.594152
• LogD (pH = 7.4): 2.5942717
• Log P: 2.594273
• 摩尔折射率: 146.8493 cm^3
• 极化性: 53.93207 Å^3
• 极化表面积: 94.38 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -5.71
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 5