N-(1-methylpiperidin-3-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 729054
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NC2CN(CCC2)C)cc1
• Canonical SMILES: CN1CCCC(C1)Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c1-24-8-2-3-18(16-24)23-20-5-4-17(15-22-20)21(27)26-9-6-19(7-10-26)25-11-13-28-14-12-25/h4-5,15,18-19H,2-3,6-14,16H2,1H3,(H,22,23)
• InChIKey: LQIPKGZYEDBKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-3-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(1-methylpiperidin-3-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(1-methylpiperidin-3-yl)-5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.148504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.22729
• LogD (pH = 7.4): -0.8555565
• Log P: 0.41331622
• 摩尔折射率: 113.0361 cm^3
• 极化性: 42.58829 Å^3
• 极化表面积: 60.94 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.36
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4