methyl({2-phenyl-1-[1-(thian-4-yl)piperidin-4-yl]ethyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 837858
• Molecular Formular: C25H35N3S
• Molecular Mass: 409.6305
• Monoisotopic Mass: 409.25516914
• SMILES: N1(CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)C1CCSCC1
• Canonical SMILES: CN(C(C1CCN(CC1)C1CCSCC1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H35N3S/c1-27(20-22-7-13-26-14-8-22)25(19-21-5-3-2-4-6-21)23-9-15-28(16-10-23)24-11-17-29-18-12-24/h2-8,13-14,23-25H,9-12,15-20H2,1H3
• InChIKey: KAEHPHBRWBFCIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-phenyl-1-[1-(thian-4-yl)piperidin-4-yl]ethyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: methyl({2-phenyl-1-[1-(thian-4-yl)piperidin-4-yl]ethyl})(pyridin-4-ylmethyl)amine
• Synonyms: N-methyl-2-phenyl-N-(4-pyridinylmethyl)-1-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.70927
• LogD (pH = 7.4): -0.5760022
• Log P: 4.1099386
• Molar Refractivity: 126.2038 cm^3
• Polarizability: 49.44845 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.45
• LOG S: -3.47
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7