N-(1-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase ID: 647243
• Molecular Formular: C26H36N2O4S
• Molecular Mass: 472.64004
• Monoisotopic Mass: 472.23957864
• SMILES: N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CCc2occc2)CC1)(C(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)CCc1ccco1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C26H36N2O4S/c1-27(25(29)13-17-33-3)24(19-20-6-4-7-23(18-20)31-2)21-11-14-28(15-12-21)26(30)10-9-22-8-5-16-32-22/h4-8,16,18,21,24H,9-15,17,19H2,1-3H3
• InChIKey: JWBHAEMGXUZTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-(1-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide
• Synonyms: N-[1-{1-[3-(2-furyl)propanoyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2879858
• LogD (pH = 7.4): 3.287986
• Log P: 3.287986
• Molar Refractivity: 133.2496 cm^3
• Polarizability: 51.676666 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -4.59
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 9