3-{1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 678039
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCOCC1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C23H30FN3O3/c1-16-19(18-3-2-4-20(24)23(18)25-16)15-22(29)26-9-7-17(8-10-26)5-6-21(28)27-11-13-30-14-12-27/h2-4,17,25H,5-15H2,1H3
• InChIKey: YWZQMTXYGBXIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 7-fluoro-2-methyl-3-(2-{4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}-2-oxoethyl)-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): 1.8206184
• LogD (pH = 7.4): 1.8206187
• Log P: 1.8206187
• 摩尔折射率: 113.6819 cm^3
• 极化性: 44.39012 Å^3
• 极化表面积: 65.64 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: 3.48
• LOG S: -4.5
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 5