N-cyclopropyl-4-methoxy-2-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 422591
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)CCCn1nccc1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCCn1cccn1)C(=O)NC1CC1
• InChI: InChI=1S/C22H30N4O3/c1-28-19-6-7-20(22(27)24-17-4-5-17)21(16-19)29-18-8-14-25(15-9-18)11-3-13-26-12-2-10-23-26/h2,6-7,10,12,16-18H,3-5,8-9,11,13-15H2,1H3,(H,24,27)
• InChIKey: QOSCXCWCTVJRBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-2-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-2-({1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}oxy)benzamide
• Synonyms: N-cyclopropyl-4-methoxy-2-({1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 123.4796 cm^3
• Polarizability: 43.011303 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.335773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6019346
• LogD (pH = 7.4): 0.056588862
• Log P: 1.514131

供应商提供(Chembridge)

• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -4.4