2-(cyclohexylmethyl)-4-(2-methoxypyridine-3-carbonyl)morpholine

• ChemBase编号: 822189
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N1CC(OCC1)CC1CCCCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C18H26N2O3/c1-22-17-16(8-5-9-19-17)18(21)20-10-11-23-15(13-20)12-14-6-3-2-4-7-14/h5,8-9,14-15H,2-4,6-7,10-13H2,1H3
• InChIKey: NBUSFVAVSYCKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-(2-methoxypyridine-3-carbonyl)morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-(2-methoxypyridine-3-carbonyl)morpholine
• 别名: 2-(cyclohexylmethyl)-4-[(2-methoxy-3-pyridinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8124533
• LogD (pH = 7.4): 2.8125162
• Log P: 2.812517
• 摩尔折射率: 88.7173 cm^3
• 极化性: 34.28866 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 3.61
• LOG S: -3.97
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3