3-(1H-indol-5-yl)-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea

• ChemBase ID: 854931
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: C(=O)(Nc1cc2c([nH]cc2)cc1)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H22N4OS/c24-19(21-15-5-6-18-14(11-15)7-8-20-18)22-16-3-1-9-23(12-16)13-17-4-2-10-25-17/h2,4-8,10-11,16,20H,1,3,9,12-13H2,(H2,21,22,24)
• InChIKey: QAGPRUNNLUHTAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-5-yl)-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea
• IUPAC Traditional name: 3-(1H-indol-5-yl)-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea
• Synonyms: N-1H-indol-5-yl-N'-[1-(2-thienylmethyl)piperidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.32339
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.83156025
• LogD (pH = 7.4): 2.598154
• Log P: 3.3214123
• Molar Refractivity: 102.3137 cm^3
• Polarizability: 39.795895 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.84
• LOG S: -4.21
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4