[(1-cyclohexylpiperidin-3-yl)methyl]({[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase ID: 710584
• Molecular Formular: C25H38N4S
• Molecular Mass: 426.66102
• Monoisotopic Mass: 426.28171824
• SMILES: n1c(csc1CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)C
• InChI: InChI=1S/C25H38N4S/c1-20(2)24-19-30-25(27-24)18-28(15-21-8-6-12-26-14-21)16-22-9-7-13-29(17-22)23-10-4-3-5-11-23/h6,8,12,14,19-20,22-23H,3-5,7,9-11,13,15-18H2,1-2H3
• InChIKey: DUWCOAFKRHFXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclohexylpiperidin-3-yl)methyl]({[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclohexylpiperidin-3-yl)methyl][(4-isopropyl-1,3-thiazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclohexyl-3-piperidinyl)-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9204687
• LogD (pH = 7.4): 1.8773453
• Log P: 4.8565288
• Molar Refractivity: 126.5692 cm^3
• Polarizability: 49.625816 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.47
• LOG S: -3.06
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7