3-{1-[1-(cyclopentylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 625553
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(CC1)CC1CCCC1
• Canonical SMILES: C1CCC(C1)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C18H25N5/c1-2-5-15(4-1)13-22-10-7-17(8-11-22)23-14-18(20-21-23)16-6-3-9-19-12-16/h3,6,9,12,14-15,17H,1-2,4-5,7-8,10-11,13H2
• InChIKey: PUDKAOKVKOOWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(cyclopentylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 3-{1-[1-(cyclopentylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• 别名: 3-{1-[1-(cyclopentylmethyl)piperidin-4-yl]-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): -0.953857
• LogD (pH = 7.4): -0.15343685
• Log P: 2.532154
• 摩尔折射率: 102.5208 cm^3
• 极化性: 36.587208 Å^3
• 极化表面积: 46.84 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: 2.39
• LOG S: -2.51
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4