N-(3-chloro-4-methoxyphenyl)-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 793555
• Molecular Formular: C22H30ClN3O2S
• Molecular Mass: 436.0105
• Monoisotopic Mass: 435.1747259
• SMILES: n1c(csc1CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C22H30ClN3O2S/c1-15(2)19-14-29-22(25-19)13-26-10-4-5-16(12-26)6-9-21(27)24-17-7-8-20(28-3)18(23)11-17/h7-8,11,14-16H,4-6,9-10,12-13H2,1-3H3,(H,24,27)
• InChIKey: HEEHSYGBBMQSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.654043
• LogD (pH = 7.4): 4.3080196
• Log P: 4.6864038
• Molar Refractivity: 119.9553 cm^3
• Polarizability: 46.123695 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.68
• LOG S: -5.49
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6