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

• ChemBase ID: 651028
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: n1[nH]c(cc1CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-14(2)18-11-17(22-23-18)13-24-9-5-6-16(12-24)21(25)15-7-8-19(26-3)20(10-15)27-4/h7-8,10-11,14,16H,5-6,9,12-13H2,1-4H3,(H,22,23)
• InChIKey: YJGOKAPJWUPADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.9811618
• Log P: 3.0552697
• Molar Refractivity: 106.8826 cm^3
• Polarizability: 40.9495 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.182828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8590426

供应商提供(Chembridge)

• Log P: 3.33
• LOG S: -3.67
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1