3-(1-cycloheptylpiperidin-3-yl)-1-(3-methoxyphenyl)urea

• ChemBase ID: 575303
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(Nc1cc(OC)ccc1)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-25-19-12-6-8-16(14-19)21-20(24)22-17-9-7-13-23(15-17)18-10-4-2-3-5-11-18/h6,8,12,14,17-18H,2-5,7,9-11,13,15H2,1H3,(H2,21,22,24)
• InChIKey: NIPJMQINDGIIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cycloheptylpiperidin-3-yl)-1-(3-methoxyphenyl)urea
• IUPAC Traditional name: 3-(1-cycloheptylpiperidin-3-yl)-1-(3-methoxyphenyl)urea
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-N'-(3-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.132082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28824058
• LogD (pH = 7.4): 1.5791427
• Log P: 3.6714637
• Molar Refractivity: 101.8031 cm^3
• Polarizability: 39.186577 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.5
• LOG S: -3.92
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3