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

• ChemBase ID: 537425
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1)C(C)C
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-15(2)24-13-16(11-22-24)12-23-9-5-6-17(14-23)21(25)19-8-7-18(26-3)10-20(19)27-4/h7-8,10-11,13,15,17H,5-6,9,12,14H2,1-4H3
• InChIKey: UMZNZUOCCRUYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208576
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0357053
• LogD (pH = 7.4): 2.5522559
• Log P: 2.7838001
• Molar Refractivity: 117.6429 cm^3
• Polarizability: 40.947926 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.33
• LOG S: -3.03
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4