N-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-5-methylpyridine-3-carboxamide

• ChemBase ID: 416185
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(c([nH]nc1C)C)CN1CC(CNC(=O)c2cc(cnc2)C)CCC1
• Canonical SMILES: Cc1cncc(c1)C(=O)NCC1CCCN(C1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H27N5O/c1-13-7-17(10-20-8-13)19(25)21-9-16-5-4-6-24(11-16)12-18-14(2)22-23-15(18)3/h7-8,10,16H,4-6,9,11-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: KADGEHPWBQZWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-5-methylpyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-5-methylpyridine-3-carboxamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-5-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6867282
• LogD (pH = 7.4): 0.07196393
• Log P: 1.2318634
• Molar Refractivity: 101.1289 cm^3
• Polarizability: 37.6402 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.18
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5