N-cyclohexyl-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide

• ChemBase编号: 555660
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(N(Cc1cnccc1)C1CCCCC1)C1OCCNC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)C1CNCCO1
• InChI: InChI=1S/C17H25N3O2/c21-17(16-12-19-9-10-22-16)20(15-6-2-1-3-7-15)13-14-5-4-8-18-11-14/h4-5,8,11,15-16,19H,1-3,6-7,9-10,12-13H2
• InChIKey: FUODXARAZSEHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide
• 别名: N-cyclohexyl-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.922733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0405393
• LogD (pH = 7.4): 0.7271025
• Log P: 1.2250414
• 摩尔折射率: 84.6833 cm^3
• 极化性: 33.494293 Å^3
• 极化表面积: 54.46 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: 0.57
• LOG S: -0.6
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4