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

• ChemBase编号: 370291
• 分子式: C30H30ClN3O4
• 平均质量: 532.0299
• 单一同位素质量: 531.19248414
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CCO)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C30H30ClN3O4/c31-25-11-5-4-9-23(25)20-34-29(37)24-10-6-12-26(27(24)30(34)38)32-15-13-22(14-16-32)28(36)33(17-18-35)19-21-7-2-1-3-8-21/h1-12,22,35H,13-20H2
• InChIKey: YHYKBXPOZFYLAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.101431
• LogD (pH = 7.4): 4.1015506
• Log P: 4.101552
• 摩尔折射率: 148.9599 cm^3
• 极化性: 55.847713 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.05
• LOG S: -6.48
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 8