N-[(3-chlorophenyl)methyl]-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 729250
• Molecular Formular: C21H29ClN4OS
• Molecular Mass: 420.99916
• Monoisotopic Mass: 420.17506025
• SMILES: c1(ncc(s1)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H29ClN4OS/c1-25(2)21-24-14-19(28-21)15-26-10-8-16(9-11-26)6-7-20(27)23-13-17-4-3-5-18(22)12-17/h3-5,12,14,16H,6-11,13,15H2,1-2H3,(H,23,27)
• InChIKey: JQYLWLUNGVTBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(3-chlorobenzyl)-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.837887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0875459
• LogD (pH = 7.4): 2.8414218
• Log P: 3.9497006
• Molar Refractivity: 117.1894 cm^3
• Polarizability: 44.801914 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.76
• LOG S: -5.14
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7