N-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-amine

• ChemBase ID: 577277
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)c(ncs1)C
• Canonical SMILES: Cc1cc(ccc1C)NC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C18H23N3OS/c1-12-6-7-15(9-13(12)2)20-16-5-4-8-21(10-16)18(22)17-14(3)19-11-23-17/h6-7,9,11,16,20H,4-5,8,10H2,1-3H3
• InChIKey: DECOTBFFIJZJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8111622
• LogD (pH = 7.4): 2.958502
• Log P: 2.960747
• Molar Refractivity: 96.0902 cm^3
• Polarizability: 35.45695 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.18
• LOG S: -4.91
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3