3-(1-cycloheptylpiperidin-3-yl)-1-[2-(methylsulfanyl)phenyl]urea

• ChemBase ID: 482431
• Molecular Formular: C20H31N3OS
• Molecular Mass: 361.54464
• Monoisotopic Mass: 361.21878363
• SMILES: C(=O)(Nc1c(SC)cccc1)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: CSc1ccccc1NC(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H31N3OS/c1-25-19-13-7-6-12-18(19)22-20(24)21-16-9-8-14-23(15-16)17-10-4-2-3-5-11-17/h6-7,12-13,16-17H,2-5,8-11,14-15H2,1H3,(H2,21,22,24)
• InChIKey: AHHMNXZXPKAOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cycloheptylpiperidin-3-yl)-1-[2-(methylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-(1-cycloheptylpiperidin-3-yl)-1-[2-(methylsulfanyl)phenyl]urea
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-N'-[2-(methylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.569339
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0765498
• LogD (pH = 7.4): 2.3746383
• Log P: 4.457352
• Molar Refractivity: 108.0988 cm^3
• Polarizability: 41.56304 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.95
• LOG S: -4.67
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3