1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 507887
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H25FN4O/c1-3-25-12-9-23-21(25)15-7-10-26(11-8-15)19(27)13-17-14(2)24-20-16(17)5-4-6-18(20)22/h4-6,9,12,15,24H,3,7-8,10-11,13H2,1-2H3
• InChIKey: WOMOKBQKPVCFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-7-fluoro-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8647033
• LogD (pH = 7.4): 2.516409
• Log P: 2.5472097
• 摩尔折射率: 104.2708 cm^3
• 极化性: 40.324306 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: 2.55
• LOG S: -4.06
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4