3-cyclopropyl-1-[2-(piperidin-1-ylmethyl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase ID: 829715
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: C(=O)(N(C1CC1)Cc1cscc1)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)Nc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C21H27N3OS/c25-21(24(19-8-9-19)14-17-10-13-26-16-17)22-20-7-3-2-6-18(20)15-23-11-4-1-5-12-23/h2-3,6-7,10,13,16,19H,1,4-5,8-9,11-12,14-15H2,(H,22,25)
• InChIKey: LHRDKICZYJNXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-[2-(piperidin-1-ylmethyl)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC Traditional name: 3-cyclopropyl-1-[2-(piperidin-1-ylmethyl)phenyl]-3-(thiophen-3-ylmethyl)urea
• Synonyms: N-cyclopropyl-N'-[2-(piperidin-1-ylmethyl)phenyl]-N-(3-thienylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.289457
• LogD (pH = 7.4): 3.0537155
• Log P: 4.087005
• Molar Refractivity: 109.0054 cm^3
• Polarizability: 41.22191 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.31
• LOG S: -4.72
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6