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

• ChemBase编号: 315623
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2ncc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(nc1)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C22H28N6/c1-26(2)15-19-7-8-21(25-14-19)27-11-4-6-20(17-27)22-24-10-12-28(22)16-18-5-3-9-23-13-18/h3,5,7-10,12-14,20H,4,6,11,15-17H2,1-2H3
• InChIKey: ONOBTPHHNTZAQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3872474
• LogD (pH = 7.4): 1.3614048
• Log P: 2.5601525
• 摩尔折射率: 113.576 cm^3
• 极化性: 42.888504 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