5-fluoro-1-methyl-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 778241
• Molecular Formular: C21H28FN3O
• Molecular Mass: 357.4649232
• Monoisotopic Mass: 357.22164075
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C21H28FN3O/c1-23-19-8-7-17(22)14-16(19)15-20(23)21(26)25-12-3-2-6-18(25)9-13-24-10-4-5-11-24/h7-8,14-15,18H,2-6,9-13H2,1H3
• InChIKey: UIQUMSFJVAGRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-methyl-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 5-fluoro-1-methyl-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}indole
• Synonyms: 5-fluoro-1-methyl-2-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3116546
• LogD (pH = 7.4): 1.0358454
• Log P: 3.0509143
• Molar Refractivity: 103.2446 cm^3
• Polarizability: 40.10639 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.32
• LOG S: -3.79
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4