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

• ChemBase编号: 515565
• 分子式: C30H38N4O4
• 平均质量: 518.64712
• 单一同位素质量: 518.28930572
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CCN(C)C)CC1)CC1OCCC1
• Canonical SMILES: CN(CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)Cc1ccccc1)C
• InChI: InChI=1S/C30H38N4O4/c1-31(2)17-18-33(20-22-8-4-3-5-9-22)28(35)23-13-15-32(16-14-23)26-12-6-11-25-27(26)30(37)34(29(25)36)21-24-10-7-19-38-24/h3-6,8-9,11-12,23-24H,7,10,13-21H2,1-2H3
• InChIKey: HSYVSIHVIFOVJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.045995086
• LogD (pH = 7.4): 1.8015077
• Log P: 2.90037
• 摩尔折射率: 149.524 cm^3
• 极化性: 56.299313 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.13
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 8