2-methyl-4-(3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}phenyl)butan-2-ol

• ChemBase ID: 854347
• Molecular Formular: C21H29N3O2S
• Molecular Mass: 387.53886
• Monoisotopic Mass: 387.19804818
• SMILES: n1c(csc1C)CN1CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H29N3O2S/c1-16-22-19(15-27-16)14-23-9-11-24(12-10-23)20(25)18-6-4-5-17(13-18)7-8-21(2,3)26/h4-6,13,15,26H,7-12,14H2,1-3H3
• InChIKey: AKPXLWKHQMAHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-[3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)phenyl]-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1651134
• LogD (pH = 7.4): 2.3659241
• Log P: 2.3691921
• Molar Refractivity: 109.9483 cm^3
• Polarizability: 42.04354 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.99
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6