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

• ChemBase编号: 623032
• 分子式: C27H28ClN5O3
• 平均质量: 505.99592
• 单一同位素质量: 505.18806746
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2n(ccn2)C)C)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C27H28ClN5O3/c1-30-14-11-29-23(30)17-31(2)25(34)19-9-12-32(13-10-19)22-8-4-7-21-24(22)27(36)33(26(21)35)16-18-5-3-6-20(28)15-18/h3-8,11,14-15,19H,9-10,12-13,16-17H2,1-2H3
• InChIKey: OTYXZQAXFCWKAB-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-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(3-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-methyl-N-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-[2-(3-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.421041
• LogD (pH = 7.4): 2.952344
• Log P: 2.9700265
• 摩尔折射率: 139.8461 cm^3
• 极化性: 51.982082 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -6.58
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6