N-[4-(propan-2-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-amine

• ChemBase ID: 701215
• Molecular Formular: C18H25N3S
• Molecular Mass: 315.4762
• Monoisotopic Mass: 315.17691882
• SMILES: n1c(scc1)CN1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)Cc1nccs1)C
• InChI: InChI=1S/C18H25N3S/c1-14(2)15-5-7-16(8-6-15)20-17-4-3-10-21(12-17)13-18-19-9-11-22-18/h5-9,11,14,17,20H,3-4,10,12-13H2,1-2H3
• InChIKey: AMOLDIYKOWQSSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-(4-isopropylphenyl)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
• Synonyms: N-(4-isopropylphenyl)-1-(1,3-thiazol-2-ylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7794331
• LogD (pH = 7.4): 3.3522692
• Log P: 3.6316745
• Molar Refractivity: 94.8209 cm^3
• Polarizability: 36.13485 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.95
• LOG S: -4.15
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4