1-[1-(isoquinolin-1-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 792394
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)c2c(ccn1)cccc2
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C23H32N4O2/c1-29-16-12-25-23(28)19-6-4-13-27(17-19)20-9-14-26(15-10-20)22-21-7-3-2-5-18(21)8-11-24-22/h2-3,5,7-8,11,19-20H,4,6,9-10,12-17H2,1H3,(H,25,28)
• InChIKey: QQDIUJFDYOHVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(isoquinolin-1-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(isoquinolin-1-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-isoquinolin-1-yl-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.728033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.299974
• LogD (pH = 7.4): -0.2585576
• Log P: 2.0731337
• 摩尔折射率: 116.5348 cm^3
• 极化性: 45.836163 Å^3
• 极化表面积: 57.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.88
• 极化表面积: 57.7 Å^2