2-(4-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}morpholin-3-yl)-N,N-dimethylacetamide

• ChemBase编号: 740212
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(c1c(N(C2CCCCC2)C)nccc1)N1C(CC(=O)N(C)C)COCC1
• Canonical SMILES: O=C(N(C)C)CC1COCCN1C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C21H32N4O3/c1-23(2)19(26)14-17-15-28-13-12-25(17)21(27)18-10-7-11-22-20(18)24(3)16-8-5-4-6-9-16/h7,10-11,16-17H,4-6,8-9,12-15H2,1-3H3
• InChIKey: IWZZOCDQSYILEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}morpholin-3-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}morpholin-3-yl)-N,N-dimethylacetamide
• 别名: 2-[4-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}carbonyl)-3-morpholinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6096038
• LogD (pH = 7.4): 1.749866
• Log P: 1.7520099
• 摩尔折射率: 109.6735 cm^3
• 极化性: 41.49065 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.47
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5