{1-[4-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase ID: 579244
• Molecular Formular: C25H36N4O2S
• Molecular Mass: 456.64394
• Monoisotopic Mass: 456.25589741
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCCc3c(ncs3)C)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCCc1scnc1C
• InChI: InChI=1S/C25H36N4O2S/c1-19-24(32-18-27-19)5-2-12-26-22-10-14-28(15-11-22)23-8-6-21(7-9-23)25(31)29-13-3-4-20(16-29)17-30/h6-9,18,20,22,26,30H,2-5,10-17H2,1H3
• InChIKey: JUMFHZFPRVMMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[4-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• Synonyms: {1-[4-(4-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}-1-piperidinyl)benzoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430614
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0040728
• LogD (pH = 7.4): -0.4131867
• Log P: 2.2235627
• Molar Refractivity: 131.6649 cm^3
• Polarizability: 49.817657 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -5.44
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 8