1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 591567
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c1(C2CN(C(=O)CCc3nc([nH]n3)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C19H31N7O/c1-15-21-17(23-22-15)7-8-18(27)26-11-4-6-16(14-26)19-20-9-13-25(19)12-5-10-24(2)3/h9,13,16H,4-8,10-12,14H2,1-3H3,(H,21,22,23)
• InChIKey: ZDALDAWHDQSALC-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-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: N,N-dimethyl-3-(2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-piperidinyl}-1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• Acid pKa: 9.019988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6679537
• LogD (pH = 7.4): -1.7158643
• Log P: -0.4109294
• 摩尔折射率: 107.3124 cm^3
• 极化性: 40.300976 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.15
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 8