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

• ChemBase编号: 619776
• 分子式: C31H36N4O3
• 平均质量: 512.64254
• 单一同位素质量: 512.27874103
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCN(C)C)CC)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc2c1cccc2)CCN(C)C
• InChI: InChI=1S/C31H36N4O3/c1-4-33(20-19-32(2)3)29(36)23-15-17-34(18-16-23)27-14-8-13-26-28(27)31(38)35(30(26)37)21-24-11-7-10-22-9-5-6-12-25(22)24/h5-14,23H,4,15-21H2,1-3H3
• InChIKey: NNJHOXZUFFETEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9732543
• LogD (pH = 7.4): 2.728685
• Log P: 3.8280654
• 摩尔折射率: 152.4681 cm^3
• 极化性: 58.31622 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.29
• LOG S: -4.02
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6