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

• ChemBase ID: 624161
• Molecular Formular: C20H29N3S
• Molecular Mass: 343.52936
• Monoisotopic Mass: 343.20821894
• SMILES: n1c(csc1CN1CC(N(Cc2ccccc2)C)CCC1)C(C)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1scc(n1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H29N3S/c1-16(2)19-15-24-20(21-19)14-23-11-7-10-18(13-23)22(3)12-17-8-5-4-6-9-17/h4-6,8-9,15-16,18H,7,10-14H2,1-3H3
• InChIKey: DLIVORWCDVOXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-benzyl-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-methylpiperidin-3-amine
• Synonyms: N-benzyl-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8506733
• LogD (pH = 7.4): 2.2316308
• Log P: 4.2301764
• Molar Refractivity: 102.7719 cm^3
• Polarizability: 40.209324 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.5
• LOG S: -2.6
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5