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

• ChemBase编号: 845737
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nnn(c1)CC1CN(C(=O)C2CCCCCC2)CCC1)c1ncccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1ccccn1)C1CCCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(18-9-3-1-2-4-10-18)25-13-7-8-17(14-25)15-26-16-20(23-24-26)19-11-5-6-12-22-19/h5-6,11-12,16-18H,1-4,7-10,13-15H2
• InChIKey: NRDWUWORVBBKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-cycloheptanecarbonylpiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-{1-[(1-cycloheptanecarbonylpiperidin-3-yl)methyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-(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): 3.5354013
• LogD (pH = 7.4): 3.5354123
• Log P: 3.5354125
• 摩尔折射率: 115.7984 cm^3
• 极化性: 41.86069 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: 2.89
• LOG S: -4.35
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5