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

• ChemBase编号: 725926
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CCCCCC2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1cccnc1)C1CCCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(18-6-3-1-2-4-7-18)25-12-9-17(10-13-25)15-26-16-20(23-24-26)19-8-5-11-22-14-19/h5,8,11,14,16-18H,1-4,6-7,9-10,12-13,15H2
• InChIKey: PAZNQQPUBLLEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-cycloheptanecarbonylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 3-{1-[(1-cycloheptanecarbonylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 3-(1-{[1-(cycloheptylcarbonyl)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): 3.0936244
• LogD (pH = 7.4): 3.1078207
• Log P: 3.1080053
• 摩尔折射率: 116.2692 cm^3
• 极化性: 41.77426 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: 2.11
• LOG S: -3.68
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5