2-methyl-2-(pyrrolidin-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 369345
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)C(N2CCCC2)(C)C)CCC1
• Canonical SMILES: O=C(C(N1CCCC1)(C)C)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H29N5OS/c1-20(2,25-9-3-4-10-25)19(26)24-8-5-6-16(12-24)18-21-7-11-23(18)13-17-14-27-15-22-17/h7,11,14-16H,3-6,8-10,12-13H2,1-2H3
• InChIKey: HYYMXNWQNWFCPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(pyrrolidin-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 2-methyl-2-(pyrrolidin-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-(2-methyl-2-pyrrolidin-1-ylpropanoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6107564
• LogD (pH = 7.4): 0.6337601
• Log P: 1.8345081
• Molar Refractivity: 107.6697 cm^3
• Polarizability: 41.49391 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -3.14
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5