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

• ChemBase ID: 705997
• Molecular Formular: C24H35N3O3S
• Molecular Mass: 445.618
• Monoisotopic Mass: 445.239913
• SMILES: n1c(csc1CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)C(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C24H35N3O3S/c1-17(2)21-16-31-24(26-21)15-27-11-5-6-18(14-27)7-10-23(28)25-13-19-8-9-20(29-3)12-22(19)30-4/h8-9,12,16-18H,5-7,10-11,13-15H2,1-4H3,(H,25,28)
• InChIKey: XGKPQOTUDWNYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5992315
• LogD (pH = 7.4): 3.2532082
• Log P: 3.6315928
• Molar Refractivity: 124.6679 cm^3
• Polarizability: 48.59465 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.72
• LOG S: -4.62
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7