N1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}propane-1,3-diamine

• ChemBase编号: 850719
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCCCN)cc1
• Canonical SMILES: NCCCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c20-8-2-10-22-18-5-4-15(13-23-18)19(25)24-11-6-16(7-12-24)26-17-3-1-9-21-14-17/h1,3-5,9,13-14,16H,2,6-8,10-12,20H2,(H,22,23)
• InChIKey: JELGREQSKRVCNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}propane-1,3-diamine
• IUPAC传统名: N1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}propane-1,3-diamine
• 别名: N-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)propane-1,3-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3895152
• LogD (pH = 7.4): -2.509483
• Log P: -0.18168381
• 摩尔折射率: 101.9227 cm^3
• 极化性: 38.31122 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.33
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7