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

• ChemBase ID: 847556
• Molecular Formular: C26H34N4O
• Molecular Mass: 418.57436
• Monoisotopic Mass: 418.27326173
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(CC2)NCCN2c3c(CCC2)cccc3)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C26H34N4O/c31-26(21-10-11-21)28-23-7-3-8-24(19-23)29-16-12-22(13-17-29)27-14-18-30-15-4-6-20-5-1-2-9-25(20)30/h1-3,5,7-9,19,21-22,27H,4,6,10-18H2,(H,28,31)
• InChIKey: GWKPUHRKNOFFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9381609
• LogD (pH = 7.4): 1.8921698
• Log P: 4.1367764
• Molar Refractivity: 129.3334 cm^3
• Polarizability: 48.45911 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.06
• LOG S: -6.22
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7