1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 714381
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(C2CN(C(=O)CCn3c(ncc3)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CCn1ccnc1C)C
• InChI: InChI=1S/C20H32N6O/c1-17-21-8-14-24(17)13-7-19(27)26-11-4-6-18(16-26)20-22-9-15-25(20)12-5-10-23(2)3/h8-9,14-15,18H,4-7,10-13,16H2,1-3H3
• InChIKey: IJMYXIAXVVPZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: N,N-dimethyl-3-(2-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.8063416
• LogD (pH = 7.4): -2.2241569
• Log P: 0.28940684
• 摩尔折射率: 107.5687 cm^3
• 极化性: 41.180477 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.44
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 8