3-(3,4-dimethoxybenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase ID: 575840
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C22H31N3O3/c1-15(2)10-18-12-19(24-23-18)14-25-9-5-6-17(13-25)22(26)16-7-8-20(27-3)21(11-16)28-4/h7-8,11-12,15,17H,5-6,9-10,13-14H2,1-4H3,(H,23,24)
• InChIKey: FZMVPHYBNCTNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• Synonyms: (3,4-dimethoxyphenyl){1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1752422
• LogD (pH = 7.4): 3.338866
• Log P: 3.4218845
• Molar Refractivity: 111.5606 cm^3
• Polarizability: 42.790833 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.86
• LOG S: -3.71
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5