N-cyclopropyl-3-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 358482
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H24FN3O2/c21-15-2-5-17-14(11-15)12-18(23-17)20(26)24-9-7-13(8-10-24)1-6-19(25)22-16-3-4-16/h2,5,11-13,16,23H,1,3-4,6-10H2,(H,22,25)
• InChIKey: AFQZLMTXYCDQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-{1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.401359
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0212817
• LogD (pH = 7.4): 2.0212784
• Log P: 2.021282
• 摩尔折射率: 97.5983 cm^3
• 极化性: 38.03615 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 1.52
• LOG S: -5.18
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5