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

• ChemBase编号: 355841
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N[C@@H](C(=O)N)C)cc1
• Canonical SMILES: NC(=O)[C@H](Nc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C19H23N5O3/c1-13(18(20)25)23-17-5-4-14(11-22-17)19(26)24-9-6-15(7-10-24)27-16-3-2-8-21-12-16/h2-5,8,11-13,15H,6-7,9-10H2,1H3,(H2,20,25)(H,22,23)/t13-/m1/s1
• InChIKey: YMWSYECZMRSGTI-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37441856
• LogD (pH = 7.4): -0.20724924
• Log P: -0.2048548
• 摩尔折射率: 101.5082 cm^3
• 极化性: 38.026077 Å^3
• 极化表面积: 110.44 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: 0.49
• LOG S: -2.31
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 6