3-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-(2-chloropyridin-3-yl)urea

• ChemBase ID: 494810
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: C(=O)(Nc1c(nccc1)Cl)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)NC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C19H23ClN4O/c1-24-11-9-16(15(13-24)12-14-6-3-2-4-7-14)22-19(25)23-17-8-5-10-21-18(17)20/h2-8,10,15-16H,9,11-13H2,1H3,(H2,22,23,25)/t15-,16+/m0/s1
• InChIKey: OWCXDWTVXUGYJN-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-(2-chloropyridin-3-yl)urea
• IUPAC Traditional name: 3-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-(2-chloropyridin-3-yl)urea
• Synonyms: N-[(3S*,4R*)-3-benzyl-1-methylpiperidin-4-yl]-N'-(2-chloropyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.361047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28669387
• LogD (pH = 7.4): 1.3932096
• Log P: 2.7921386
• Molar Refractivity: 102.7671 cm^3
• Polarizability: 38.828106 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.4
• LOG S: -4.72
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4