N-({1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 437014
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)CNC(=O)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-27-16-21(22(26-27)19-8-3-2-4-9-19)17-28-12-6-7-18(15-28)13-25-23(29)20-10-5-11-24-14-20/h2-5,8-11,14,16,18H,6-7,12-13,15,17H2,1H3,(H,25,29)
• InChIKey: DQUSJGPPQMADIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-({1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5536002
• LogD (pH = 7.4): 1.1229469
• Log P: 2.5442622
• Molar Refractivity: 126.3267 cm^3
• Polarizability: 45.082424 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: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -4.64
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6