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

• ChemBase编号: 327677
• 分子式: C28H33ClN4O3
• 平均质量: 509.03962
• 单一同位素质量: 508.22411862
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C2CCN(CC2)C)C)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C28H33ClN4O3/c1-30-13-11-22(12-14-30)31(2)26(34)20-9-15-32(16-10-20)24-8-4-7-23-25(24)28(36)33(27(23)35)18-19-5-3-6-21(29)17-19/h3-8,17,20,22H,9-16,18H2,1-2H3
• InChIKey: LKFJDEBJYKBDIS-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-methylpiperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(3-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-methyl-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-methyl-N-(1-methyl-4-piperidinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17293489
• LogD (pH = 7.4): 1.9136131
• Log P: 3.093987
• 摩尔折射率: 143.5061 cm^3
• 极化性: 53.79694 Å^3
• 极化表面积: 64.17 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: 3.61
• LOG S: -5.12
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5