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

• ChemBase编号: 845491
• 分子式: C27H29ClN4O4
• 平均质量: 508.99656
• 单一同位素质量: 508.18773311
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(C(=O)N)CCC2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C27H29ClN4O4/c28-21-8-2-1-5-18(21)16-32-26(35)20-7-3-9-22(23(20)27(32)36)30-13-10-17(11-14-30)25(34)31-12-4-6-19(15-31)24(29)33/h1-3,5,7-9,17,19H,4,6,10-16H2,(H2,29,33)
• InChIKey: VTTGMVGXNULTJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.213842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.489135
• LogD (pH = 7.4): 2.489255
• Log P: 2.4892564
• 摩尔折射率: 138.1051 cm^3
• 极化性: 51.686924 Å^3
• 极化表面积: 104.02 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: 1
• Log P: 3.17
• LOG S: -4.43
• 极化表面积: 104.02 Å^2
• 可自由旋转的化学键: 5