2-{1-[(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 509606
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C1(C2(C1)CCCC2)C(=O)N1CCC(Cn2nnc(c2)c2ncccc2)CC1
• Canonical SMILES: O=C(C1CC21CCCC2)N1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C21H27N5O/c27-20(17-13-21(17)8-2-3-9-21)25-11-6-16(7-12-25)14-26-15-19(23-24-26)18-5-1-4-10-22-18/h1,4-5,10,15-17H,2-3,6-9,11-14H2
• InChIKey: BKISUTMCUIVUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-{1-[(1-{spiro[2.4]heptane-1-carbonyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-(1-{[1-(spiro[2.4]hept-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): 2.7280495
• LogD (pH = 7.4): 2.7280586
• Log P: 2.7280588
• 摩尔折射率: 113.9167 cm^3
• 极化性: 41.0485 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: 1.52
• LOG S: -3.16
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4