1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 476059
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC(CC1)C(c1nccn1C)O)c([nH]2)C
• InChI: InChI=1S/C23H30N4O2/c1-14-11-15(2)21-19(12-14)18(16(3)25-21)13-20(28)27-8-5-17(6-9-27)22(29)23-24-7-10-26(23)4/h7,10-12,17,22,25,29H,5-6,8-9,13H2,1-4H3
• InChIKey: GUOXIUJKOBZUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.328536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.107141
• LogD (pH = 7.4): 2.4620025
• Log P: 2.470032
• 摩尔折射率: 115.3785 cm^3
• 极化性: 44.818172 Å^3
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.23
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4