1-{2-[(3-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 764668
• 分子式: C31H39ClN4O4
• 平均质量: 567.11876
• 单一同位素质量: 566.26598343
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C2CCN(CC2)C)CCCOC)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)Cl)C1CCN(CC1)C
• InChI: InChI=1S/C31H39ClN4O4/c1-33-15-12-25(13-16-33)35(14-5-19-40-2)29(37)23-10-17-34(18-11-23)27-9-4-8-26-28(27)31(39)36(30(26)38)21-22-6-3-7-24(32)20-22/h3-4,6-9,20,23,25H,5,10-19,21H2,1-2H3
• InChIKey: ICWRSLLRTZAIDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(3-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
• 别名: 1-[2-(3-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2615331
• LogD (pH = 7.4): 2.0186603
• Log P: 3.1069713
• 摩尔折射率: 159.415 cm^3
• 极化性: 60.01951 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.58
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 8