1-(isoquinolin-5-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 730029
• 分子式: C27H26N4O2
• 平均质量: 438.52094
• 单一同位素质量: 438.20557609
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2c3c(cncc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc2c1ccnc2)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C27H26N4O2/c32-27(30-23-9-10-26(29-18-23)33-24-7-2-1-3-8-24)20-12-15-31(16-13-20)19-22-6-4-5-21-17-28-14-11-25(21)22/h1-11,14,17-18,20H,12-13,15-16,19H2,(H,30,32)
• InChIKey: NLNYWAFWZRHYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(isoquinolin-5-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(isoquinolin-5-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(5-isoquinolinylmethyl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.79998475
• LogD (pH = 7.4): 2.3887527
• Log P: 4.070932
• 摩尔折射率: 129.9506 cm^3
• 极化性: 50.88767 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.890409
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 4.11
• LOG S: -5.1
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5