7-fluoro-3-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 430064
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C21H28FN3O2/c1-14-17-4-3-5-18(22)20(17)23-19(14)21(26)25-8-6-16(7-9-25)15(2)24-10-12-27-13-11-24/h3-5,15-16,23H,6-13H2,1-2H3
• InChIKey: IMVPCZLSQWDZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 7-fluoro-3-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• 别名: 7-fluoro-3-methyl-2-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 11.833128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.039078463
• LogD (pH = 7.4): 1.8124744
• Log P: 2.631606
• 摩尔折射率: 104.9138 cm^3
• 极化性: 40.809258 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.84
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3