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

• ChemBase编号: 615655
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nnn(c1)CC1CCN(CC1)C1CCCC1)c1ncccc1
• Canonical SMILES: C1CCC(C1)N1CCC(CC1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H25N5/c1-2-6-16(5-1)22-11-8-15(9-12-22)13-23-14-18(20-21-23)17-7-3-4-10-19-17/h3-4,7,10,14-16H,1-2,5-6,8-9,11-13H2
• InChIKey: MIFKFYQXZDUEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-cyclopentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-{1-[(1-cyclopentylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-{1-[(1-cyclopentyl-4-piperidinyl)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): -0.39936393
• LogD (pH = 7.4): 0.48311302
• Log P: 3.0635924
• 摩尔折射率: 102.236 cm^3
• 极化性: 36.59296 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: 2.51
• LOG S: -2.61
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4