2-cyclopentyl-N-[3-(4-{[3-(1H-imidazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 549595
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(CC1)NCCCn1cncc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCCCn1cncc1)CC1CCCC1
• InChI: InChI=1S/C24H35N5O/c30-24(17-20-5-1-2-6-20)27-22-7-3-8-23(18-22)29-14-9-21(10-15-29)26-11-4-13-28-16-12-25-19-28/h3,7-8,12,16,18-21,26H,1-2,4-6,9-11,13-15,17H2,(H,27,30)
• InChIKey: HZLBNYWMLVHGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-[3-(4-{[3-(1H-imidazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-cyclopentyl-N-[3-(4-{[3-(imidazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: 2-cyclopentyl-N-[3-(4-{[3-(1H-imidazol-1-yl)propyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9813691
• LogD (pH = 7.4): -0.09659645
• Log P: 2.78718
• Molar Refractivity: 123.4882 cm^3
• Polarizability: 46.688114 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -5.6
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 9