1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 667290
• Molecular Formular: C23H29N5O2S
• Molecular Mass: 439.57366
• Monoisotopic Mass: 439.20419619
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)N(Cc3nccs3)C)CC2)CC1
• Canonical SMILES: O=C(N(Cc1nccs1)C)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H29N5O2S/c1-26(16-21-24-10-15-31-21)22(29)17-6-11-27(12-7-17)18-8-13-28(14-9-18)23-25-19-4-2-3-5-20(19)30-23/h2-5,10,15,17-18H,6-9,11-14,16H2,1H3
• InChIKey: YMCSFQNBVWZABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.862981
• LogD (pH = 7.4): 0.7559489
• Log P: 2.308918
• Molar Refractivity: 121.2216 cm^3
• Polarizability: 47.546947 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.11
• LOG S: -3.93
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5