N-[3-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide

• ChemBase ID: 772077
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(CC2)NCCn2ccc3c2cccc3)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H30N4O/c30-25(20-8-9-20)27-22-5-3-6-23(18-22)28-15-11-21(12-16-28)26-13-17-29-14-10-19-4-1-2-7-24(19)29/h1-7,10,14,18,20-21,26H,8-9,11-13,15-17H2,(H,27,30)
• InChIKey: NQZUMXSILJXSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[2-(1H-indol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[3-(4-{[2-(indol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopropanecarboxamide
• Synonyms: N-[3-(4-{[2-(1H-indol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63773596
• LogD (pH = 7.4): 1.2198114
• Log P: 3.8667133
• Molar Refractivity: 122.9774 cm^3
• Polarizability: 47.7562 Å^3
• Polar Surface Area: 49.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.68
• LOG S: -6.13
• Polar Surface Area: 49.3 Å^2
• Rotatable Bonds: 7