N-methyl-5-[(methylsulfanyl)methyl]-N-[1-(3-phenylpropyl)piperidin-3-yl]furan-2-carboxamide

• ChemBase ID: 571864
• Molecular Formular: C22H30N2O2S
• Molecular Mass: 386.5508
• Monoisotopic Mass: 386.20279921
• SMILES: C(=O)(c1oc(cc1)CSC)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H30N2O2S/c1-23(22(25)21-13-12-20(26-21)17-27-2)19-11-7-15-24(16-19)14-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-13,19H,6-7,10-11,14-17H2,1-2H3
• InChIKey: KOOFFMQKJXKDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(methylsulfanyl)methyl]-N-[1-(3-phenylpropyl)piperidin-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-[(methylsulfanyl)methyl]-N-[1-(3-phenylpropyl)piperidin-3-yl]furan-2-carboxamide
• Synonyms: N-methyl-5-[(methylthio)methyl]-N-[1-(3-phenylpropyl)-3-piperidinyl]-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0774137
• LogD (pH = 7.4): 2.8368115
• Log P: 3.9085195
• Molar Refractivity: 114.0466 cm^3
• Polarizability: 43.665993 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.05
• LOG S: -4.66
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7