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

• ChemBase ID: 717065
• Molecular Formular: C24H34N4OS
• Molecular Mass: 426.61796
• Monoisotopic Mass: 426.24533273
• SMILES: c1(C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)ncsc1
• Canonical SMILES: CN(CCCN(C(=O)c1cscn1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H34N4OS/c1-26(2)10-5-11-28(24(29)23-17-30-18-25-23)16-19-8-12-27(13-9-19)22-14-20-6-3-4-7-21(20)15-22/h3-4,6-7,17-19,22H,5,8-16H2,1-2H3
• InChIKey: UVRMIFAKBNMURG-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]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-1,3-thiazole-4-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7202134
• LogD (pH = 7.4): -1.022681
• Log P: 2.9946823
• Molar Refractivity: 125.2672 cm^3
• Polarizability: 47.763767 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -2.43
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7