4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 495015
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: n1n(cc(c1)CNC(=O)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C23H32N4O3/c1-26-16-17(15-25-26)14-24-23(28)18-7-8-21(22(13-18)29-2)30-20-9-11-27(12-10-20)19-5-3-4-6-19/h7-8,13,15-16,19-20H,3-6,9-12,14H2,1-2H3,(H,24,28)
• InChIKey: QHIUCNHPXIADSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.568606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0968969
• LogD (pH = 7.4): 0.24991046
• Log P: 2.2660608
• Molar Refractivity: 128.3398 cm^3
• Polarizability: 44.84578 Å^3
• Polar Surface Area: 68.62 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: 2.09
• LOG S: -5.31
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6