N-(1-benzylpiperidin-4-yl)-1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide

• ChemBase编号: 537994
• 分子式: C32H35N5O3
• 平均质量: 537.652
• 单一同位素质量: 537.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C32H35N5O3/c38-30(34-26-13-16-35(17-14-26)21-23-6-2-1-3-7-23)25-11-18-36(19-12-25)28-10-4-9-27-29(28)32(40)37(31(27)39)22-24-8-5-15-33-20-24/h1-10,15,20,25-26H,11-14,16-19,21-22H2,(H,34,38)
• InChIKey: IUONLQIHESDKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-1-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]piperidine-4-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-1-[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.305409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27359474
• LogD (pH = 7.4): 1.5217532
• Log P: 2.773067
• 摩尔折射率: 156.2603 cm^3
• 极化性: 58.76948 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.91
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7