1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 711806
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCCC(C1)Cn1ccnc1)c([nH]2)C
• InChI: InChI=1S/C22H28N4O/c1-15-9-16(2)22-20(10-15)19(17(3)24-22)11-21(27)26-7-4-5-18(13-26)12-25-8-6-23-14-25/h6,8-10,14,18,24H,4-5,7,11-13H2,1-3H3
• InChIKey: YTVRMTIIQKJTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl}-2,5,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4612262
• LogD (pH = 7.4): 2.9254377
• Log P: 2.9938157
• 摩尔折射率: 109.3915 cm^3
• 极化性: 42.457607 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.45
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4