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

• ChemBase ID: 537399
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: C(=O)(c1cnccc1)NCC1CN(CCCn2nccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C18H25N5O/c24-18(17-6-1-7-19-14-17)20-13-16-5-2-9-22(15-16)10-4-12-23-11-3-8-21-23/h1,3,6-8,11,14,16H,2,4-5,9-10,12-13,15H2,(H,20,24)
• InChIKey: NHTLQSQVGIIJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6761827
• LogD (pH = 7.4): -1.2331494
• Log P: 0.64839405
• Molar Refractivity: 105.9043 cm^3
• Polarizability: 35.957718 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -3.25
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7