4-phenyl-N-({1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 398493
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: n1n(ccc1)CCCN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)CCCn1cccn1
• InChI: InChI=1S/C25H30N4O/c30-25(24-12-10-23(11-13-24)22-8-2-1-3-9-22)26-19-21-7-4-15-28(20-21)16-6-18-29-17-5-14-27-29/h1-3,5,8-14,17,21H,4,6-7,15-16,18-20H2,(H,26,30)
• InChIKey: TUNFKGCZDDJPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18277135
• LogD (pH = 7.4): 1.6014221
• Log P: 3.5132918
• Molar Refractivity: 133.1974 cm^3
• Polarizability: 47.85122 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -5.82
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8