1-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-(1H-indazol-4-yl)urea

• ChemBase ID: 627945
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12c(NC(=O)N[C@H]3[C@H](CN(CC3)C)Cc3ccccc3)cccc1[nH]nc2
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)NC(=O)Nc1cccc2c1cn[nH]2
• InChI: InChI=1S/C21H25N5O/c1-26-11-10-18(16(14-26)12-15-6-3-2-4-7-15)23-21(27)24-19-8-5-9-20-17(19)13-22-25-20/h2-9,13,16,18H,10-12,14H2,1H3,(H,22,25)(H2,23,24,27)/t16-,18+/m0/s1
• InChIKey: USWSZFAEBHRJJZ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-(1H-indazol-4-yl)urea
• IUPAC Traditional name: 1-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-(1H-indazol-4-yl)urea
• Synonyms: N-[(3S*,4R*)-3-benzyl-1-methylpiperidin-4-yl]-N'-1H-indazol-4-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.883073
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5702046
• LogD (pH = 7.4): 1.109735
• Log P: 2.508651
• Molar Refractivity: 109.073 cm^3
• Polarizability: 42.119682 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.38
• LOG S: -4.74
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 4