N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]quinoline-2-carboxamide

• ChemBase ID: 360577
• Molecular Formular: C28H40N4O
• Molecular Mass: 448.6434
• Monoisotopic Mass: 448.32021192
• SMILES: C(=O)(c1nc2c(cc1)cccc2)N(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C28H40N4O/c33-28(27-15-14-24-10-2-5-13-26(24)29-27)32(20-19-30-16-6-1-7-17-30)22-23-9-8-18-31(21-23)25-11-3-4-12-25/h2,5,10,13-15,23,25H,1,3-4,6-9,11-12,16-22H2
• InChIKey: UBBKVHAOCAJQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]quinoline-2-carboxamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]quinoline-2-carboxamide
• Synonyms: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[2-(1-piperidinyl)ethyl]-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4320769
• LogD (pH = 7.4): 1.4544175
• Log P: 4.5674195
• Molar Refractivity: 135.2237 cm^3
• Polarizability: 53.851944 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.62
• LOG S: -2.78
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7