5-methoxy-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 645525
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H24N4O2/c1-26-17-3-4-18-16(13-17)14-19(22-18)20(25)23-10-5-15(6-11-23)7-12-24-9-2-8-21-24/h2-4,8-9,13-15,22H,5-7,10-12H2,1H3
• InChIKey: UPABTGSMIKVFHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 5-methoxy-2-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 5-methoxy-2-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.657475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.197152
• LogD (pH = 7.4): 2.1972845
• Log P: 2.1972883
• Molar Refractivity: 112.2774 cm^3
• Polarizability: 39.370693 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.81
• LOG S: -2.46
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5