2-{4-[(dimethylamino)methyl]phenyl}-N-(isoquinolin-5-yl)piperidine-1-carboxamide

• ChemBase编号: 725674
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)Nc1c2c(cncc2)ccc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Nc1cccc2c1ccnc2)C
• InChI: InChI=1S/C24H28N4O/c1-27(2)17-18-9-11-19(12-10-18)23-8-3-4-15-28(23)24(29)26-22-7-5-6-20-16-25-14-13-21(20)22/h5-7,9-14,16,23H,3-4,8,15,17H2,1-2H3,(H,26,29)
• InChIKey: RRVDPYFHCGKPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethylamino)methyl]phenyl}-N-(isoquinolin-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-{4-[(dimethylamino)methyl]phenyl}-N-(isoquinolin-5-yl)piperidine-1-carboxamide
• 别名: 2-{4-[(dimethylamino)methyl]phenyl}-N-isoquinolin-5-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.689049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45840868
• LogD (pH = 7.4): 2.1451566
• Log P: 3.6725702
• 摩尔折射率: 118.6519 cm^3
• 极化性: 46.287323 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.58
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4