4-(2,3-dihydro-1H-isoindol-2-yl)-N-[2-(piperidin-1-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 398426
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(c2cc(C(=O)NCCN3CCCCC3)ncc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1nccc(c1)N1Cc2c(C1)cccc2)NCCN1CCCCC1
• InChI: InChI=1S/C21H26N4O/c26-21(23-10-13-24-11-4-1-5-12-24)20-14-19(8-9-22-20)25-15-17-6-2-3-7-18(17)16-25/h2-3,6-9,14H,1,4-5,10-13,15-16H2,(H,23,26)
• InChIKey: HVOHJFUCCVEYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-isoindol-2-yl)-N-[2-(piperidin-1-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 4-(1,3-dihydroisoindol-2-yl)-N-[2-(piperidin-1-yl)ethyl]pyridine-2-carboxamide
• 别名: 4-(1,3-dihydro-2H-isoindol-2-yl)-N-[2-(1-piperidinyl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.560953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11126688
• LogD (pH = 7.4): 1.9120216
• Log P: 2.668495
• 摩尔折射率: 105.2611 cm^3
• 极化性: 39.635754 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.35
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5