3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 677827
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CC(OCC1)CC1CCCCC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c1-19-17-16(8-5-9-20-17)18(22)21-10-11-23-15(13-21)12-14-6-3-2-4-7-14/h5,8-9,14-15H,2-4,6-7,10-13H2,1H3,(H,19,20)
• InChIKey: MFLXKSKEADKKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 3-[2-(cyclohexylmethyl)morpholine-4-carbonyl]-N-methylpyridin-2-amine
• 别名: 3-{[2-(cyclohexylmethyl)-4-morpholinyl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.857826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8763912
• LogD (pH = 7.4): 3.0893693
• Log P: 3.0929663
• 摩尔折射率: 92.4479 cm^3
• 极化性: 34.740494 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4