6-methyl-1-{3-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 530340
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1nn(cc1C1CNCCC1)CCCn1c(=O)cccc1C
• Canonical SMILES: Cc1cccc(=O)n1CCCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C16H23N5O/c1-13-5-2-7-16(22)21(13)10-4-9-20-12-15(18-19-20)14-6-3-8-17-11-14/h2,5,7,12,14,17H,3-4,6,8-11H2,1H3
• InChIKey: UKDBMMWUPBOXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]propyl}pyridin-2-one
• 别名: 6-methyl-1-[3-(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)propyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.448821
• LogD (pH = 7.4): -1.4641833
• Log P: 0.742131
• 摩尔折射率: 99.845 cm^3
• 极化性: 32.76052 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.61
• LOG S: -1.92
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5