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

• ChemBase ID: 530985
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(C(=O)NCc2ncncc2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1ccncn1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H30N4O3/c1-29-20-6-7-22(21(14-20)23(28)25-15-17-8-11-24-16-26-17)30-19-9-12-27(13-10-19)18-4-2-3-5-18/h6-8,11,14,16,18-19H,2-5,9-10,12-13,15H2,1H3,(H,25,28)
• InChIKey: DMMOPIKZCBVNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.532336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.376793
• LogD (pH = 7.4): -0.056381144
• Log P: 1.9961623
• Molar Refractivity: 115.5785 cm^3
• Polarizability: 44.487785 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.8
• LOG S: -4.26
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6