5-fluoro-2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3-methyl-1H-indole

• ChemBase编号: 369793
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C21H25FN4O2/c1-14-17-13-16(22)3-4-18(17)24-19(14)21(27)26-8-5-15(6-9-26)20-23-7-10-25(20)11-12-28-2/h3-4,7,10,13,15,24H,5-6,8-9,11-12H2,1-2H3
• InChIKey: QQBDSVJIVMBNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3-methyl-1H-indole
• IUPAC传统名: 5-fluoro-2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-3-methyl-1H-indole
• 别名: 5-fluoro-2-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 13.561934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7247077
• LogD (pH = 7.4): 2.3676224
• Log P: 2.3971221
• 摩尔折射率: 106.2833 cm^3
• 极化性: 40.816006 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.63
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5