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

• ChemBase编号: 410512
• 分子式: C27H30FN3O4
• 平均质量: 479.5432032
• 单一同位素质量: 479.22203468
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(CO)CCC2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C27H30FN3O4/c28-21-6-1-4-18(14-21)16-31-26(34)22-7-2-8-23(24(22)27(31)35)29-12-9-20(10-13-29)25(33)30-11-3-5-19(15-30)17-32/h1-2,4,6-8,14,19-20,32H,3,5,9-13,15-17H2
• InChIKey: KTVAKTXMXHAZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{4-[3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-{4-[3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-(4-{[3-(hydroxymethyl)-1-piperidinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 15.430628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4259331
• LogD (pH = 7.4): 2.4260538
• Log P: 2.4260552
• 摩尔折射率: 131.9101 cm^3
• 极化性: 48.8818 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.91
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5