2-(cyclohexylmethyl)-4-(pyridin-3-ylmethyl)morpholine

• ChemBase编号: 473890
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(Cc2cnccc2)CC(OCC1)CC1CCCCC1
• Canonical SMILES: C1CCC(CC1)CC1OCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C17H26N2O/c1-2-5-15(6-3-1)11-17-14-19(9-10-20-17)13-16-7-4-8-18-12-16/h4,7-8,12,15,17H,1-3,5-6,9-11,13-14H2
• InChIKey: XIVHJYDKSHTLFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-(pyridin-3-ylmethyl)morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-(pyridin-3-ylmethyl)morpholine
• 别名: 2-(cyclohexylmethyl)-4-(3-pyridinylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7074077
• LogD (pH = 7.4): 2.9233077
• Log P: 3.019135
• 摩尔折射率: 81.6115 cm^3
• 极化性: 32.297447 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 3.56
• LOG S: -2.25
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4