4-[(1-{[1-(3-chloropyridin-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 740871
• 分子式: C18H24ClN7O
• 平均质量: 389.88246
• 单一同位素质量: 389.1730861
• SMILES: n1nc(cn1CC1CCN(c2ncccc2Cl)CC1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)CC1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C18H24ClN7O/c19-16-2-1-5-21-18(16)25-7-3-14(4-8-25)10-26-12-15(22-23-26)11-24-9-6-20-17(27)13-24/h1-2,5,12,14H,3-4,6-11,13H2,(H,20,27)
• InChIKey: SCFMZHKLTPZROQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.612309
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0308989
• LogD (pH = 7.4): 1.1243724
• Log P: 1.1256474
• 摩尔折射率: 115.9024 cm^3
• 极化性: 39.487324 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.33
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5