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

• ChemBase ID: 469768
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(CC2)CCCn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)CCCn1cccn1)C(=O)NC1CC1
• InChI: InChI=1S/C22H30N4O3/c1-28-20-7-4-17(22(27)24-18-5-6-18)16-21(20)29-19-8-14-25(15-9-19)11-3-13-26-12-2-10-23-26/h2,4,7,10,12,16,18-19H,3,5-6,8-9,11,13-15H2,1H3,(H,24,27)
• InChIKey: IBRRSLPPZPKZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5813036
• LogD (pH = 7.4): 0.089583516
• Log P: 1.514131
• Molar Refractivity: 123.4796 cm^3
• Polarizability: 43.010727 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.48
• LOG S: -4.35
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8