1-{6-[4-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 790570
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1nc(cn1CC1CCN(c2ncc(C(=O)C)cc2)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C17H24N6O/c1-13(24)15-3-4-17(19-9-15)22-7-5-14(6-8-22)11-23-12-16(10-18-2)20-21-23/h3-4,9,12,14,18H,5-8,10-11H2,1-2H3
• InChIKey: AVPYJGABJXFXRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.076065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6378037
• LogD (pH = 7.4): 0.2349548
• Log P: 0.9730105
• 摩尔折射率: 105.3712 cm^3
• 极化性: 35.28452 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.03
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6