4-(3-methoxypiperidin-1-yl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidine

• ChemBase ID: 679383
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: n1c(csc1C)c1cc(N2CCC(N3CC(OC)CCC3)CC2)ccc1
• Canonical SMILES: COC1CCCN(C1)C1CCN(CC1)c1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C21H29N3OS/c1-16-22-21(15-26-16)17-5-3-6-19(13-17)23-11-8-18(9-12-23)24-10-4-7-20(14-24)25-2/h3,5-6,13,15,18,20H,4,7-12,14H2,1-2H3
• InChIKey: NECMMYGAQPLCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxypiperidin-1-yl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidine
• IUPAC Traditional name: 4-(3-methoxypiperidin-1-yl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidine
• Synonyms: 3-methoxy-1'-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.04165371
• LogD (pH = 7.4): 1.2677559
• Log P: 3.341618
• Molar Refractivity: 108.6057 cm^3
• Polarizability: 42.978607 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.81
• LOG S: -4.16
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4