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

• ChemBase ID: 617941
• Molecular Formular: C21H30N4O4
• Molecular Mass: 402.4873
• Monoisotopic Mass: 402.22670546
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NC(CO)CO)CCC2)CC1
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)CO
• InChI: InChI=1S/C21H30N4O4/c26-13-16(14-27)22-20(28)15-4-3-9-25(12-15)17-7-10-24(11-8-17)21-23-18-5-1-2-6-19(18)29-21/h1-2,5-6,15-17,26-27H,3-4,7-14H2,(H,22,28)
• InChIKey: JFSKQDKXFVQMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1,3-dihydroxypropan-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1,3-dihydroxypropan-2-yl)piperidine-3-carboxamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2327795
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.83119
• LogD (pH = 7.4): -1.3515803
• Log P: 0.46428
• Molar Refractivity: 109.2777 cm^3
• Polarizability: 43.26676 Å^3
• Polar Surface Area: 102.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.26
• LOG S: -3.21
• Polar Surface Area: 102.07 Å^2
• Rotatable Bonds: 6