4-{1-[6-(3-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 764789
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(c2cc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C22H27N3O2/c1-17-3-2-4-18(15-17)21-6-5-19(16-23-21)22(26)25-9-7-20(8-10-25)24-11-13-27-14-12-24/h2-6,15-16,20H,7-14H2,1H3
• InChIKey: VKWXBTHBMBBTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(3-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[6-(3-methylphenyl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-(1-{[6-(3-methylphenyl)pyridin-3-yl]carbonyl}piperidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54067314
• LogD (pH = 7.4): 2.1218364
• Log P: 2.4083686
• 摩尔折射率: 107.1039 cm^3
• 极化性: 42.32932 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3