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

• ChemBase编号: 581395
• 分子式: C31H31ClN4O3
• 平均质量: 543.05584
• 单一同位素质量: 542.20846855
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C(c3cnccc3)CCCC2)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C31H31ClN4O3/c32-25-12-2-1-8-22(25)20-36-30(38)24-11-5-14-27(28(24)31(36)39)34-16-7-10-23(19-34)29(37)35-17-4-3-13-26(35)21-9-6-15-33-18-21/h1-2,5-6,8-9,11-12,14-15,18,23,26H,3-4,7,10,13,16-17,19-20H2
• InChIKey: YLXOONZAHNUIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-{3-[2-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-{3-[2-(pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-chlorobenzyl)-4-(3-{[2-(3-pyridinyl)-1-piperidinyl]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): 4.5713863
• LogD (pH = 7.4): 4.6390686
• Log P: 4.6400223
• 摩尔折射率: 152.1689 cm^3
• 极化性: 57.27921 Å^3
• 极化表面积: 73.82 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: 5.46
• LOG S: -7.17
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5