3-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol

• ChemBase编号: 726375
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C18H28N4O3/c23-11-1-6-19-17-3-2-15(14-20-17)18(24)22-7-4-16(5-8-22)21-9-12-25-13-10-21/h2-3,14,16,23H,1,4-13H2,(H,19,20)
• InChIKey: NBJZOFRYEFGKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol
• IUPAC传统名: 3-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol
• 别名: 3-({5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}amino)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.9330635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7132506
• LogD (pH = 7.4): -1.0051006
• Log P: -0.70103514
• 摩尔折射率: 98.9635 cm^3
• 极化性: 36.905853 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.16
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6