2-(2-methyl-1H-indol-3-yl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 835122
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H28N4O/c1-15(2)26-13-10-23-22(26)17-8-11-25(12-9-17)21(27)14-19-16(3)24-20-7-5-4-6-18(19)20/h4-7,10,13,15,17,24H,8-9,11-12,14H2,1-3H3
• InChIKey: NVCACDSKIPZUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.26247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1521509
• LogD (pH = 7.4): 2.7920175
• Log P: 2.8210828
• 摩尔折射率: 108.4732 cm^3
• 极化性: 42.533363 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: 2.85
• LOG S: -4.29
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4