N-benzyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 861043
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)C)CC1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C27H31N3O4/c1-28(17-19-7-3-2-4-8-19)25(31)20-12-14-29(15-13-20)23-11-5-10-22-24(23)27(33)30(26(22)32)18-21-9-6-16-34-21/h2-5,7-8,10-11,20-21H,6,9,12-18H2,1H3
• InChIKey: AJMRSUNREBOWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-benzyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-4-carboxamide
• 别名: N-benzyl-1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8816032
• LogD (pH = 7.4): 2.8817236
• Log P: 2.8817253
• 摩尔折射率: 131.5049 cm^3
• 极化性: 49.253902 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -5.83
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6