1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 643417
• Molecular Formular: C20H30N4O2S
• Molecular Mass: 390.5428
• Monoisotopic Mass: 390.20894722
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)c(ncs1)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C20H30N4O2S/c1-15-18(27-14-21-15)20(26)23-11-6-17(7-12-23)24-10-4-5-16(13-24)19(25)22-8-2-3-9-22/h14,16-17H,2-13H2,1H3
• InChIKey: DTSKOZJUWQYWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.2
• LOG S: -3.53
• Polar Surface Area: 56.75 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8610854
• LogD (pH = 7.4): -1.4998151
• Log P: 0.49587184
• Molar Refractivity: 107.3494 cm^3
• Polarizability: 40.9186 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3