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

• ChemBase编号: 739741
• 分子式: C32H36N4O3
• 平均质量: 524.65324
• 单一同位素质量: 524.27874103
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C2CCN(CC2)C)C)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCC(CC1)N(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C32H36N4O3/c1-33-17-15-25(16-18-33)34(2)30(37)23-13-19-35(20-14-23)28-12-6-11-27-29(28)32(39)36(31(27)38)21-24-9-5-8-22-7-3-4-10-26(22)24/h3-12,23,25H,13-21H2,1-2H3
• InChIKey: DQOCSRDOEKGBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-1-[2-(naphthalen-1-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-1-[2-(naphthalen-1-ylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-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): 0.55836695
• LogD (pH = 7.4): 2.299045
• Log P: 3.4794192
• 摩尔折射率: 155.1515 cm^3
• 极化性: 59.427227 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: 4.07
• LOG S: -4.81
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5