methyl 6-[2-(cyclohexylmethyl)morpholine-4-carbonyl]pyridine-3-carboxylate

• ChemBase编号: 427195
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2ncc(C(=O)OC)cc2)CC(OCC1)CC1CCCCC1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C19H26N2O4/c1-24-19(23)15-7-8-17(20-12-15)18(22)21-9-10-25-16(13-21)11-14-5-3-2-4-6-14/h7-8,12,14,16H,2-6,9-11,13H2,1H3
• InChIKey: GGYKHFWZAVLAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(cyclohexylmethyl)morpholine-4-carbonyl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(cyclohexylmethyl)morpholine-4-carbonyl]pyridine-3-carboxylate
• 别名: methyl 6-{[2-(cyclohexylmethyl)-4-morpholinyl]carbonyl}nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7650578
• LogD (pH = 7.4): 2.765058
• Log P: 2.765058
• 摩尔折射率: 93.5939 cm^3
• 极化性: 36.21388 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.01
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4