dimethyl(3-{2-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 737121
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H28N6O/c1-14-12-20-16(21-14)18(25)24-9-4-6-15(13-24)17-19-7-11-23(17)10-5-8-22(2)3/h7,11-12,15H,4-6,8-10,13H2,1-3H3,(H,20,21)
• InChIKey: IBWVWFRWOJXQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 11.2536335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6909146
• LogD (pH = 7.4): -1.8757639
• Log P: 0.20648424
• 摩尔折射率: 98.7722 cm^3
• 极化性: 37.299397 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 0.11
• LOG S: -3.12
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6