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

• ChemBase编号: 710828
• 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(C(CC2CC2)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)c1cccnc1)CC1CC1
• InChI: InChI=1S/C18H25N5/c1-14(11-15-4-5-15)22-9-6-17(7-10-22)23-13-18(20-21-23)16-3-2-8-19-12-16/h2-3,8,12-15,17H,4-7,9-11H2,1H3
• InChIKey: XEFDZTWHVZIQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 3-{1-[1-(1-cyclopropylpropan-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• 别名: 3-{1-[1-(2-cyclopropyl-1-methylethyl)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): -1.0566317
• LogD (pH = 7.4): -0.22012931
• Log P: 2.4262066
• 摩尔折射率: 102.4156 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.27
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5