2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase ID: 417880
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: c1(C(=O)N(Cc2[nH]ncc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1ccn[nH]1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32N4O3/c1-26(16-17-9-12-24-25-17)23(28)21-15-20(29-2)7-8-22(21)30-19-10-13-27(14-11-19)18-5-3-4-6-18/h7-9,12,15,18-19H,3-6,10-11,13-14,16H2,1-2H3,(H,24,25)
• InChIKey: VTAYVMOHBPWCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(2H-pyrazol-3-ylmethyl)benzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973954
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0867974
• LogD (pH = 7.4): 0.23433137
• Log P: 2.286062
• Molar Refractivity: 117.898 cm^3
• Polarizability: 44.926514 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.96
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 6