1-[2-(pyridin-3-yl)piperidin-1-yl]-3-(3,4,5-trimethoxybenzoyl)thiourea

• ChemBase ID: 194645
• Molecular Formular: C21H26N4O4S
• Molecular Mass: 430.52054
• Monoisotopic Mass: 430.16747633
• SMILES: N1(NC(=S)NC(=O)c2cc(c(c(c2)OC)OC)OC)C(c2cnccc2)CCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NC(=S)NN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H26N4O4S/c1-27-17-11-15(12-18(28-2)19(17)29-3)20(26)23-21(30)24-25-10-5-4-8-16(25)14-7-6-9-22-13-14/h6-7,9,11-13,16H,4-5,8,10H2,1-3H3,(H2,23,24,26,30)
• InChIKey: WVURGXTYETZXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-3-yl)piperidin-1-yl]-3-(3,4,5-trimethoxybenzoyl)thiourea
• IUPAC Traditional name: 1-[2-(pyridin-3-yl)piperidin-1-yl]-3-(3,4,5-trimethoxybenzoyl)thiourea

Database IDs

• PubChem SID: 164250555
• PubChem CID: 3849666

CALCULATED PROPERTIES

• Acid pKa: 12.000117
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.181553
• LogD (pH = 7.4): 2.1820173
• Log P: 2.182033
• Molar Refractivity: 118.1208 cm^3
• Polarizability: 45.74158 Å^3
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds