dimethyl[(6-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]amine

• ChemBase编号: 396078
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2ncc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(nc1)N1CCCC(C1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C22H28N6/c1-26(2)15-18-8-9-21(25-14-18)27-12-5-6-19(16-27)22-24-11-13-28(22)17-20-7-3-4-10-23-20/h3-4,7-11,13-14,19H,5-6,12,15-17H2,1-2H3
• InChIKey: LIKHLKYRJJFLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(6-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(6-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(6-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2341889
• LogD (pH = 7.4): 1.4463547
• Log P: 2.6416245
• 摩尔折射率: 113.0538 cm^3
• 极化性: 42.8894 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -0.54
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6