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

• ChemBase编号: 379894
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N4O/c1-16-20(19-4-2-3-5-21(19)25-16)14-22(28)26-11-8-18(9-12-26)23-24-10-13-27(23)15-17-6-7-17/h2-5,10,13,17-18,25H,6-9,11-12,14-15H2,1H3
• InChIKey: VLAYDDYAEGEDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: 3-(2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-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): 2.147925
• LogD (pH = 7.4): 2.7977598
• Log P: 2.828277
• 摩尔折射率: 111.2478 cm^3
• 极化性: 43.642914 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.39
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5