4-[1-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]pyridine

• ChemBase编号: 559520
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: n1nc(cn1CC1CCN(Cc2n(ccn2)C)CC1)c1ccncc1
• Canonical SMILES: Cn1ccnc1CN1CCC(CC1)Cn1nnc(c1)c1ccncc1
• InChI: InChI=1S/C18H23N7/c1-23-11-8-20-18(23)14-24-9-4-15(5-10-24)12-25-13-17(21-22-25)16-2-6-19-7-3-16/h2-3,6-8,11,13,15H,4-5,9-10,12,14H2,1H3
• InChIKey: XHEXDPURPMIEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]pyridine
• IUPAC传统名: 4-[1-({1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]pyridine
• 别名: 4-[1-({1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.51853186
• LogD (pH = 7.4): 0.9503057
• Log P: 1.2258857
• 摩尔折射率: 107.9859 cm^3
• 极化性: 38.097057 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 0.55
• LOG S: -1.12
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5