[(1-{[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

• ChemBase编号: 513931
• 分子式: C16H21ClN6O
• 平均质量: 348.83054
• 单一同位素质量: 348.146537
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(Cl)cncc2)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccncc1Cl
• InChI: InChI=1S/C16H21ClN6O/c1-18-8-13-11-23(21-20-13)10-12-3-6-22(7-4-12)16(24)14-2-5-19-9-15(14)17/h2,5,9,11-12,18H,3-4,6-8,10H2,1H3
• InChIKey: PDFAAHUWJZQWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{[1-(3-chloropyridine-4-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: 1-(1-{[1-(3-chloroisonicotinoyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8553652
• LogD (pH = 7.4): -0.12104573
• Log P: 0.6148987
• 摩尔折射率: 103.9029 cm^3
• 极化性: 35.186436 Å^3
• 极化表面积: 75.94 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: -0.42
• LOG S: -2.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5