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

• ChemBase编号: 436440
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1nc(cn1CC1CN(C(=O)C2CCCCCC2)CCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1cccnc1)C1CCCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(18-8-3-1-2-4-9-18)25-12-6-7-17(14-25)15-26-16-20(23-24-26)19-10-5-11-22-13-19/h5,10-11,13,16-18H,1-4,6-9,12,14-15H2
• InChIKey: RVHNQJCXJWGWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-cycloheptanecarbonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 3-{1-[(1-cycloheptanecarbonylpiperidin-3-yl)methyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 3-(1-{[1-(cycloheptylcarbonyl)piperidin-3-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): 3.1351793
• LogD (pH = 7.4): 3.1493773
• Log P: 3.1495621
• 摩尔折射率: 116.1704 cm^3
• 极化性: 41.85514 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: 2.68
• LOG S: -4.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5