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

• ChemBase编号: 474773
• 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(NC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c1-24-8-4-18(5-9-24)23-20-3-2-17(16-22-20)21(27)26-10-6-19(7-11-26)25-12-14-28-15-13-25/h2-3,16,18-19H,4-15H2,1H3,(H,22,23)
• InChIKey: LBZLLKROXFBRMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.418089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.959585
• LogD (pH = 7.4): -1.5749137
• Log P: -0.044086725
• 摩尔折射率: 113.2569 cm^3
• 极化性: 42.58833 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: 0.36
• LOG S: -2.33
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4