5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyridin-2-amine

• ChemBase编号: 466340
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: n1nc([nH]n1)CNc1ncc(C(=O)N2CCC(CC2)Oc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1nnn[nH]1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H20N8O2/c27-18(13-3-4-16(20-10-13)21-12-17-22-24-25-23-17)26-8-5-14(6-9-26)28-15-2-1-7-19-11-15/h1-4,7,10-11,14H,5-6,8-9,12H2,(H,20,21)(H,22,23,24,25)
• InChIKey: SQORIARERBEOFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.399274
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.7193737
• LogD (pH = 7.4): -1.9959537
• Log P: -1.5875556
• 摩尔折射率: 105.3077 cm^3
• 极化性: 37.830257 Å^3
• 极化表面积: 121.81 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: 7
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.07
• 极化表面积: 121.81 Å^2
• 可自由旋转的化学键: 6