N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 549651
• Molecular Formular: C25H36N4OS
• Molecular Mass: 440.64454
• Monoisotopic Mass: 440.26098279
• SMILES: c1(C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)c(ncs1)C
• Canonical SMILES: CN(CCCN(C(=O)c1scnc1C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H36N4OS/c1-19-24(31-18-26-19)25(30)29(12-6-11-27(2)3)17-20-9-13-28(14-10-20)23-15-21-7-4-5-8-22(21)16-23/h4-5,7-8,18,20,23H,6,9-17H2,1-3H3
• InChIKey: YSTQXDUGKVNIIP-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]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.842268
• LogD (pH = 7.4): -1.144722
• Log P: 2.8726416
• Molar Refractivity: 130.0148 cm^3
• Polarizability: 49.526287 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: 3.12
• LOG S: -2.71
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7