1-(3-cyano-4-methoxyphenyl)-3-[1-(thian-4-yl)piperidin-4-yl]urea

• ChemBase ID: 435673
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)OC)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H26N4O2S/c1-25-18-3-2-16(12-14(18)13-20)22-19(24)21-15-4-8-23(9-5-15)17-6-10-26-11-7-17/h2-3,12,15,17H,4-11H2,1H3,(H2,21,22,24)
• InChIKey: YQXZXCYWCLFOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyano-4-methoxyphenyl)-3-[1-(thian-4-yl)piperidin-4-yl]urea
• IUPAC Traditional name: 1-(3-cyano-4-methoxyphenyl)-3-[1-(thian-4-yl)piperidin-4-yl]urea
• Synonyms: N-(3-cyano-4-methoxyphenyl)-N'-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6751701
• LogD (pH = 7.4): -0.30730054
• Log P: 1.678978
• Molar Refractivity: 106.5834 cm^3
• Polarizability: 40.401123 Å^3
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -4.62
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 4