N-{[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]methyl}-3-methylbut-2-enamide

• ChemBase编号: 325807
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(Cc2c3c(cncc3)ccc2)CCC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)NCC1CCN(CC1)Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H27N3O/c1-16(2)12-21(25)23-13-17-7-10-24(11-8-17)15-19-5-3-4-18-14-22-9-6-20(18)19/h3-6,9,12,14,17H,7-8,10-11,13,15H2,1-2H3,(H,23,25)
• InChIKey: CFLXRQGGBSTZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]methyl}-3-methylbut-2-enamide
• IUPAC传统名: N-{[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]methyl}-3-methylbut-2-enamide
• 别名: N-{[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]methyl}-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 15.974346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7564486
• LogD (pH = 7.4): 0.76760304
• Log P: 2.5633614
• 摩尔折射率: 103.1408 cm^3
• 极化性: 40.86112 Å^3
• 极化表面积: 45.23 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: 2.43
• LOG S: -3.74
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5