7-fluoro-3-methyl-2-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 442126
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(C(=O)N2C(CN3CCOCC3)CCCC2)[nH]c2c(c1C)cccc2F
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H26FN3O2/c1-14-16-6-4-7-17(21)19(16)22-18(14)20(25)24-8-3-2-5-15(24)13-23-9-11-26-12-10-23/h4,6-7,15,22H,2-3,5,8-13H2,1H3
• InChIKey: RJZHKNJSIHDMRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.825825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4219412
• LogD (pH = 7.4): 2.5756016
• Log P: 2.6564019
• 摩尔折射率: 100.0572 cm^3
• 极化性: 38.969105 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: 0.85
• LOG S: -2.55
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3