N-[2-(morpholin-4-ylmethyl)phenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 786982
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCN(CC1)c1cnccc1)Nc1c(CN2CCOCC2)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C21H27N5O2/c27-21(26-10-8-25(9-11-26)19-5-3-7-22-16-19)23-20-6-2-1-4-18(20)17-24-12-14-28-15-13-24/h1-7,16H,8-15,17H2,(H,23,27)
• InChIKey: LWICUYOHLRNWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-ylmethyl)phenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-ylmethyl)phenyl]-4-(pyridin-3-yl)piperazine-1-carboxamide
• 别名: N-[2-(morpholin-4-ylmethyl)phenyl]-4-pyridin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.945882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49036568
• LogD (pH = 7.4): 1.5350949
• Log P: 1.5682265
• 摩尔折射率: 111.4 cm^3
• 极化性: 41.66936 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.29
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4