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

• ChemBase编号: 468822
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccncc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H22FN3O2/c1-14-18(17-3-2-4-19(22)21(17)24-14)13-20(26)25-11-7-16(8-12-25)27-15-5-9-23-10-6-15/h2-6,9-10,16,24H,7-8,11-13H2,1H3
• InChIKey: LBXJUJFSWRWRCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4067526
• LogD (pH = 7.4): 2.0840938
• Log P: 2.1269677
• 摩尔折射率: 101.2611 cm^3
• 极化性: 39.685696 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.38
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4