N-cyclopropyl-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase ID: 637366
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1(c(ncc1)C1CCN(c2cc(C(=O)NC3CC3)ccn2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCC(CC1)c1nccn1CC1CC1)NC1CC1
• InChI: InChI=1S/C21H27N5O/c27-21(24-18-3-4-18)17-5-8-22-19(13-17)25-10-6-16(7-11-25)20-23-9-12-26(20)14-15-1-2-15/h5,8-9,12-13,15-16,18H,1-4,6-7,10-11,14H2,(H,24,27)
• InChIKey: IQQDPEMWQNCBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-4-carboxamide
• Synonyms: N-cyclopropyl-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.412934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2611898
• LogD (pH = 7.4): 2.13872
• Log P: 2.276506
• Molar Refractivity: 105.8599 cm^3
• Polarizability: 39.568695 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.7
• LOG S: -2.58
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6