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

• ChemBase编号: 703494
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC(CO)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C19H24N4O3/c1-14(13-24)22-18-5-4-15(11-21-18)19(25)23-9-6-16(7-10-23)26-17-3-2-8-20-12-17/h2-5,8,11-12,14,16,24H,6-7,9-10,13H2,1H3,(H,21,22)
• InChIKey: KPVHSSWEOIANIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.114451
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.097997636
• LogD (pH = 7.4): 0.27918497
• Log P: 0.28181326
• 摩尔折射率: 99.8186 cm^3
• 极化性: 37.420006 Å^3

Provided by Chembridge

• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.44