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

• ChemBase编号: 862805
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NC2CCOC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1COCC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H28N4O3/c24-19(15-1-2-18(20-13-15)21-16-5-10-26-14-16)23-6-3-17(4-7-23)22-8-11-25-12-9-22/h1-2,13,16-17H,3-12,14H2,(H,20,21)
• InChIKey: PBBDVAANBCTUJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.267784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1690729
• LogD (pH = 7.4): -0.47328433
• Log P: -0.1696665
• 摩尔折射率: 101.4159 cm^3
• 极化性: 38.09203 Å^3
• 极化表面积: 66.93 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: -0.52
• LOG S: -2.69
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4