1-(2-methoxyphenyl)-4-[1-(thian-4-yl)piperidin-3-yl]piperazine

• ChemBase ID: 847090
• Molecular Formular: C21H33N3OS
• Molecular Mass: 375.57122
• Monoisotopic Mass: 375.23443369
• SMILES: N1(CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)C1CCSCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C21H33N3OS/c1-25-21-7-3-2-6-20(21)23-13-11-22(12-14-23)19-5-4-10-24(17-19)18-8-15-26-16-9-18/h2-3,6-7,18-19H,4-5,8-17H2,1H3
• InChIKey: JVAHVMOPFZEJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[1-(thian-4-yl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[1-(thian-4-yl)piperidin-3-yl]piperazine
• Synonyms: 1-(2-methoxyphenyl)-4-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4683306
• LogD (pH = 7.4): 0.5202182
• Log P: 3.1076074
• Molar Refractivity: 112.6833 cm^3
• Polarizability: 43.710625 Å^3
• Polar Surface Area: 18.95 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: 1.77
• LOG S: -2.78
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 3