1-(3-methylpyridin-2-yl)-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 533171
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H27N7O/c1-15-4-2-7-21-18(15)24-8-10-25(11-9-24)19(27)17-14-26(23-22-17)13-16-5-3-6-20-12-16/h2,4,7,14,16,20H,3,5-6,8-13H2,1H3
• InChIKey: NCHZRNGEZCNKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 1-(3-methylpyridin-2-yl)-4-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9117508
• LogD (pH = 7.4): -1.3968633
• Log P: 1.4784347
• 摩尔折射率: 116.4402 cm^3
• 极化性: 39.12692 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.79
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4