2-{1-[(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 726172
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C1(C2(C1)CCCCC2)C(=O)N1CCC(Cn2nnc(c2)c2ncccc2)CC1
• Canonical SMILES: O=C(C1CC21CCCCC2)N1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C22H29N5O/c28-21(18-14-22(18)9-3-1-4-10-22)26-12-7-17(8-13-26)15-27-16-20(24-25-27)19-6-2-5-11-23-19/h2,5-6,11,16-18H,1,3-4,7-10,12-15H2
• InChIKey: WEUGLYZRSNFDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-{1-[(1-{spiro[2.5]octane-1-carbonyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-(1-{[1-(spiro[2.5]oct-1-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1726182
• LogD (pH = 7.4): 3.1726272
• Log P: 3.1726274
• 摩尔折射率: 118.5177 cm^3
• 极化性: 42.89152 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.74
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4