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

• ChemBase编号: 412056
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(c2ncc(C(=O)N3CCC(CC3)Oc3cnccc3)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c24-15-12-23(13-15)18-4-3-14(10-21-18)19(25)22-8-5-16(6-9-22)26-17-2-1-7-20-11-17/h1-4,7,10-11,15-16,24H,5-6,8-9,12-13H2
• InChIKey: BHMQOHDQDSOLSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.76051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2421286
• LogD (pH = 7.4): 0.38671136
• Log P: 0.3887461
• 摩尔折射率: 97.3358 cm^3
• 极化性: 36.6992 Å^3
• 极化表面积: 78.79 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: -0.53
• LOG S: -2.64
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4