N-{[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 858994
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(Cc2c3c(cncc3)ccc2)CC(CNC(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)NCC1CCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H27N3O/c25-21(17-5-1-6-17)23-12-16-4-3-11-24(14-16)15-19-8-2-7-18-13-22-10-9-20(18)19/h2,7-10,13,16-17H,1,3-6,11-12,14-15H2,(H,23,25)
• InChIKey: PTRAYEYSEVPCAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.887434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8631317
• LogD (pH = 7.4): 0.68351525
• Log P: 2.4429936
• 摩尔折射率: 100.439 cm^3
• 极化性: 40.354755 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: 1.88
• LOG S: -3.27
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5