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

• ChemBase编号: 554989
• 分子式: C30H30FN5O3
• 平均质量: 527.5893032
• 单一同位素质量: 527.23326807
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(F)cccc3)CC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C30H30FN5O3/c31-24-7-1-2-8-25(24)34-15-17-35(18-16-34)28(37)22-10-13-33(14-11-22)26-9-3-6-23-27(26)30(39)36(29(23)38)20-21-5-4-12-32-19-21/h1-9,12,19,22H,10-11,13-18,20H2
• InChIKey: CULMYBSUDJUENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(3-pyridinylmethyl)-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): 3.0545273
• LogD (pH = 7.4): 3.1254025
• Log P: 3.1264055
• 摩尔折射率: 147.8583 cm^3
• 极化性: 54.394382 Å^3
• 极化表面积: 77.06 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -5.56
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 5