dimethyl[(6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]amine

• ChemBase编号: 488614
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2ncc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(nc1)N1CCCC(C1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C22H28N6/c1-26(2)15-19-5-6-21(25-14-19)27-12-3-4-20(17-27)22-24-11-13-28(22)16-18-7-9-23-10-8-18/h5-11,13-14,20H,3-4,12,15-17H2,1-2H3
• InChIKey: LXRBKYWBUCYOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(6-{3-[1-(4-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): -1.4890773
• LogD (pH = 7.4): 1.3588673
• Log P: 2.5601525
• 摩尔折射率: 113.576 cm^3
• 极化性: 42.88685 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