1-{[4-(2-methylpropyl)phenyl]methyl}-N-(1,3-thiazol-2-ylmethyl)piperidin-3-amine

• ChemBase ID: 670287
• Molecular Formular: C20H29N3S
• Molecular Mass: 343.52936
• Monoisotopic Mass: 343.20821894
• SMILES: n1c(scc1)CNC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NCc1nccs1)C
• InChI: InChI=1S/C20H29N3S/c1-16(2)12-17-5-7-18(8-6-17)14-23-10-3-4-19(15-23)22-13-20-21-9-11-24-20/h5-9,11,16,19,22H,3-4,10,12-15H2,1-2H3
• InChIKey: WPIPYEYCOXNWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2-methylpropyl)phenyl]methyl}-N-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: 1-{[4-(2-methylpropyl)phenyl]methyl}-N-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
• Synonyms: 1-(4-isobutylbenzyl)-N-(1,3-thiazol-2-ylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6291248
• LogD (pH = 7.4): 3.4008882
• Log P: 4.1618137
• Molar Refractivity: 102.4761 cm^3
• Polarizability: 40.2152 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.5
• LOG S: -3.35
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6