N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 422947
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: C(=O)(NC1CN(CC2CCCCC2)CCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C23H32N4O/c28-23(21-10-4-9-20(15-21)17-27-14-6-12-24-27)25-22-11-5-13-26(18-22)16-19-7-2-1-3-8-19/h4,6,9-10,12,14-15,19,22H,1-3,5,7-8,11,13,16-18H2,(H,25,28)
• InChIKey: OHQDAQPWRIMVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51882035
• LogD (pH = 7.4): 2.0222948
• Log P: 3.7983878
• Molar Refractivity: 124.5244 cm^3
• Polarizability: 43.492527 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.24
• LOG S: -5.31
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6