1-[(3-hydroxypiperidin-3-yl)methyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea

• ChemBase ID: 723782
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(NC(=O)NCC2(O)CNCCC2)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)NCC1(O)CCCNC1
• InChI: InChI=1S/C19H29N5O3/c1-23-8-10-24(11-9-23)17(25)15-4-2-5-16(12-15)22-18(26)21-14-19(27)6-3-7-20-13-19/h2,4-5,12,20,27H,3,6-11,13-14H2,1H3,(H2,21,22,26)
• InChIKey: WKCPAEUKVLWLFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-hydroxypiperidin-3-yl)methyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 1-[(3-hydroxypiperidin-3-yl)methyl]-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]urea
• Synonyms: N-[(3-hydroxypiperidin-3-yl)methyl]-N'-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.141214
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.9552255
• LogD (pH = 7.4): -2.7058916
• Log P: -0.41897345
• Molar Refractivity: 105.5338 cm^3
• Polarizability: 39.826454 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.02
• LOG S: -2.38
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 4