N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(2-methylpropyl)acetamide

• ChemBase ID: 316728
• Molecular Formular: C24H35N3O2S
• Molecular Mass: 429.6186
• Monoisotopic Mass: 429.24499838
• SMILES: n1c(CC(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)csc1C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)Cc1csc(n1)C)CC(C)C
• InChI: InChI=1S/C24H35N3O2S/c1-18(2)14-27(24(28)13-22-17-30-19(3)25-22)15-20-9-11-26(12-10-20)16-21-7-5-6-8-23(21)29-4/h5-8,17-18,20H,9-16H2,1-4H3
• InChIKey: VOLPTPPYYYQDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(2-methylpropyl)acetamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9225617
• LogD (pH = 7.4): 2.688653
• Log P: 3.7176235
• Molar Refractivity: 123.3474 cm^3
• Polarizability: 47.914024 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.65
• LOG S: -3.84
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7