3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase ID: 586044
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C(=O)(N(Cc1[nH]ncc1)C)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1)Cc1ccn[nH]1
• InChI: InChI=1S/C22H30N4O2/c1-25(16-18-9-12-23-24-18)22(27)17-5-4-8-21(15-17)28-20-10-13-26(14-11-20)19-6-2-3-7-19/h4-5,8-9,12,15,19-20H,2-3,6-7,10-11,13-14,16H2,1H3,(H,23,24)
• InChIKey: VJXZQPSIPLHJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9389537
• LogD (pH = 7.4): 0.3541323
• Log P: 2.4437332
• Molar Refractivity: 111.4348 cm^3
• Polarizability: 42.402477 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -4.39
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6