N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide

• ChemBase ID: 420584
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C21H27N5O/c27-21(18-7-4-11-22-15-18)24-20-8-12-23-26(20)19-9-13-25(14-10-19)16-17-5-2-1-3-6-17/h1-2,4,7-8,11-12,15,17,19H,3,5-6,9-10,13-14,16H2,(H,24,27)
• InChIKey: GVBYBODZMKIEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• Synonyms: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0027485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3184154
• LogD (pH = 7.4): -0.39062577
• Log P: 2.143777
• Molar Refractivity: 119.904 cm^3
• Polarizability: 40.695084 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -4.58
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5