1-[2-(1-benzylpiperidin-2-yl)ethyl]-3-(6-chloropyridin-3-yl)urea

• ChemBase ID: 635843
• Molecular Formular: C20H25ClN4O
• Molecular Mass: 372.8917
• Monoisotopic Mass: 372.17168912
• SMILES: N1(Cc2ccccc2)C(CCNC(=O)Nc2cnc(Cl)cc2)CCCC1
• Canonical SMILES: O=C(Nc1ccc(nc1)Cl)NCCC1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C20H25ClN4O/c21-19-10-9-17(14-23-19)24-20(26)22-12-11-18-8-4-5-13-25(18)15-16-6-2-1-3-7-16/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15H2,(H2,22,24,26)
• InChIKey: LOJQOVBVFCVWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-benzylpiperidin-2-yl)ethyl]-3-(6-chloropyridin-3-yl)urea
• IUPAC Traditional name: 1-[2-(1-benzylpiperidin-2-yl)ethyl]-3-(6-chloropyridin-3-yl)urea
• Synonyms: N-[2-(1-benzylpiperidin-2-yl)ethyl]-N'-(6-chloropyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.249553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.119126804
• LogD (pH = 7.4): 1.5888201
• Log P: 3.4208467
• Molar Refractivity: 107.5129 cm^3
• Polarizability: 40.651047 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.97
• LOG S: -5.31
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6