3-phenyl-1-(3-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 521335
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1nc(cn1CC1CN(C(=O)CCc2ccccc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(11-10-18-6-2-1-3-7-18)26-13-5-8-19(15-26)16-27-17-21(24-25-27)20-9-4-12-23-14-20/h1-4,6-7,9,12,14,17,19H,5,8,10-11,13,15-16H2
• InChIKey: JDOSMZPDABVZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(3-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-phenyl-1-(3-{[4-(pyridin-3-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)propan-1-one
• 别名: 3-(1-{[1-(3-phenylpropanoyl)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): 2.856021
• LogD (pH = 7.4): 2.870215
• Log P: 2.8703997
• 摩尔折射率: 119.6901 cm^3
• 极化性: 42.980915 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.81
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7