5-(1H-imidazol-1-ylmethyl)-2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}pyridine

• ChemBase编号: 457555
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1(c(ncc1)C)CC1CN(c2ncc(Cn3cncc3)cc2)CCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)c1ccc(cn1)Cn1ccnc1
• InChI: InChI=1S/C19H24N6/c1-16-21-7-10-24(16)13-18-3-2-8-25(14-18)19-5-4-17(11-22-19)12-23-9-6-20-15-23/h4-7,9-11,15,18H,2-3,8,12-14H2,1H3
• InChIKey: KIWVMEYDHUAQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-2-{3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}pyridine
• 别名: 5-(1H-imidazol-1-ylmethyl)-2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6056625
• LogD (pH = 7.4): 1.4746962
• Log P: 1.8280647
• 摩尔折射率: 99.6397 cm^3
• 极化性: 37.148888 Å^3
• 极化表面积: 51.77 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: 3
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.14
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5