N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 843524
• Molecular Formular: C23H37N3OS
• Molecular Mass: 403.62438
• Monoisotopic Mass: 403.26573382
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CSC)CCCN(C)C)CC1
• Canonical SMILES: CSCC(=O)N(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C
• InChI: InChI=1S/C23H37N3OS/c1-24(2)11-6-12-26(23(27)18-28-3)17-19-9-13-25(14-10-19)22-15-20-7-4-5-8-21(20)16-22/h4-5,7-8,19,22H,6,9-18H2,1-3H3
• InChIKey: RCVDXRCUDZPXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.005459
• LogD (pH = 7.4): -1.3079317
• Log P: 2.7094395
• Molar Refractivity: 122.2405 cm^3
• Polarizability: 47.364655 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.46
• LOG S: -2.79
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7