N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}propanamide

• ChemBase ID: 603067
• Molecular Formular: C21H29ClN4O2
• Molecular Mass: 404.93356
• Monoisotopic Mass: 404.19790387
• SMILES: n1n(ccc1)CCCN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C21H29ClN4O2/c1-28-20-8-7-18(15-19(20)22)24-21(27)9-6-17-5-2-11-25(16-17)12-4-14-26-13-3-10-23-26/h3,7-8,10,13,15,17H,2,4-6,9,11-12,14,16H2,1H3,(H,24,27)
• InChIKey: UJDSDTADWYWSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(pyrazol-1-yl)propyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-{1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Log P: 3.14462
• Molar Refractivity: 124.8722 cm^3
• Polarizability: 43.31343 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.426274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23718578
• LogD (pH = 7.4): 1.0582404

供应商提供(Chembridge)

• Log P: 3.45
• LOG S: -4.98
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1