1-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-3-[2-(3-methoxyphenyl)phenyl]urea

• ChemBase ID: 315891
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)NCC1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CNC(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O3/c1-28-19-8-4-7-18(14-19)20-9-2-3-10-21(20)24-22(27)23-15-17-6-5-11-25(16-17)12-13-26/h2-4,7-10,14,17,26H,5-6,11-13,15-16H2,1H3,(H2,23,24,27)
• InChIKey: XPCTUVDTEQFDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-3-[2-(3-methoxyphenyl)phenyl]urea
• IUPAC Traditional name: 1-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-3-[2-(3-methoxyphenyl)phenyl]urea
• Synonyms: N-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-N'-(3'-methoxybiphenyl-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.91181
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.61454076
• LogD (pH = 7.4): 1.0825886
• Log P: 2.4295025
• Molar Refractivity: 112.5564 cm^3
• Polarizability: 44.126118 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.19
• LOG S: -4.72
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7