3,5-dimethoxy-N-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase ID: 855376
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: n1(ncc(c1)CN1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1)C(C)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)26-15-18(12-24-26)14-25-7-5-6-17(13-25)11-23-22(27)19-8-20(28-3)10-21(9-19)29-4/h8-10,12,15-17H,5-7,11,13-14H2,1-4H3,(H,23,27)
• InChIKey: XKKBQJCVAUIQJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: N-({1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• Synonyms: N-({1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2907813
• LogD (pH = 7.4): 1.4745561
• Log P: 2.1868994
• Molar Refractivity: 125.8132 cm^3
• Polarizability: 43.73073 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.51
• LOG S: -4.5
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5