1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

• ChemBase ID: 572259
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2n[nH]c(c2C)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C23H29N5O/c1-17-18(2)25-26-21(17)8-9-22(29)27-13-10-20(11-14-27)23-24-12-15-28(23)16-19-6-4-3-5-7-19/h3-7,12,15,20H,8-11,13-14,16H2,1-2H3,(H,25,26)
• InChIKey: XUBICKYCYGQDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1479814
• LogD (pH = 7.4): 2.7813606
• Log P: 2.809501
• Molar Refractivity: 115.7377 cm^3
• Polarizability: 43.63585 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.52
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6