1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase ID: 670483
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)Cc3ccncc3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H23N5O2/c20-17(25)19(5-6-19)18(26)23-10-3-15(4-11-23)16-22-9-12-24(16)13-14-1-7-21-8-2-14/h1-2,7-9,12,15H,3-6,10-11,13H2,(H2,20,25)
• InChIKey: PXVWJWQOLNCKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• Synonyms: 1-({4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.590852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7872806
• LogD (pH = 7.4): 0.1091107
• Log P: 0.14239796
• Molar Refractivity: 96.243 cm^3
• Polarizability: 36.99276 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.31
• LOG S: -0.67
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5