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

• ChemBase编号: 402064
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NC2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCCNC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H31N5O2/c26-20(25-8-5-18(6-9-25)24-10-12-27-13-11-24)16-3-4-19(22-14-16)23-17-2-1-7-21-15-17/h3-4,14,17-18,21H,1-2,5-13,15H2,(H,22,23)
• InChIKey: DCODPNQTQBSKOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.164993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.03727
• LogD (pH = 7.4): -2.3221774
• Log P: 0.030268269
• 摩尔折射率: 107.7414 cm^3
• 极化性: 40.748817 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 0.0
• LOG S: -3.23
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4