dimethyl(3-{2-[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 529581
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)n(ccn1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C18H28N6O/c1-21(2)9-5-11-23-13-8-19-16(23)15-6-4-10-24(14-15)18(25)17-20-7-12-22(17)3/h7-8,12-13,15H,4-6,9-11,14H2,1-3H3
• InChIKey: ZWUPXFZIKNFUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(1-methylimidazole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.598446
• LogD (pH = 7.4): -1.7833959
• Log P: 0.48647383
• 摩尔折射率: 99.0774 cm^3
• 极化性: 37.294586 Å^3

Provided by Chembridge

• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.83