2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 820594
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(c2cc(C(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5O/c1-12-3-2-4-15-17(12)23-19(22-15)13-6-9-24(10-7-13)16-11-14(18(20)25)5-8-21-16/h2-5,8,11,13H,6-7,9-10H2,1H3,(H2,20,25)(H,22,23)
• InChIKey: LPGFEYJJKYYYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyridine-4-carboxamide
• Synonyms: 2-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.824021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6542126
• LogD (pH = 7.4): 2.4675753
• Log P: 2.5011616
• Molar Refractivity: 97.9102 cm^3
• Polarizability: 37.47595 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.53
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3