1-[(3S)-1-benzylpiperidin-3-yl]-3-(1-cyclopentyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 743840
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)N[C@@H]1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H29N5O/c27-21(24-20-12-13-22-26(20)19-10-4-5-11-19)23-18-9-6-14-25(16-18)15-17-7-2-1-3-8-17/h1-3,7-8,12-13,18-19H,4-6,9-11,14-16H2,(H2,23,24,27)/t18-/m0/s1
• InChIKey: RCKSPUQTCAJPFZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-1-benzylpiperidin-3-yl]-3-(1-cyclopentyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-[(3S)-1-benzylpiperidin-3-yl]-3-(2-cyclopentylpyrazol-3-yl)urea
• Synonyms: N-[(3S)-1-benzylpiperidin-3-yl]-N'-(1-cyclopentyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.294963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5646255
• LogD (pH = 7.4): 2.33866
• Log P: 3.1816218
• Molar Refractivity: 118.9072 cm^3
• Polarizability: 41.149242 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.35
• LOG S: -4.74
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5