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

• ChemBase ID: 651889
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCCNC)CCC2)CC1
• Canonical SMILES: CNCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H31N5O2/c1-22-10-11-23-20(27)16-5-4-12-26(15-16)17-8-13-25(14-9-17)21-24-18-6-2-3-7-19(18)28-21/h2-3,6-7,16-17,22H,4-5,8-15H2,1H3,(H,23,27)
• InChIKey: HPYHZSBEEUWHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.529344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.081799
• LogD (pH = 7.4): -2.604616
• Log P: 1.4203136
• Molar Refractivity: 109.7473 cm^3
• Polarizability: 43.54554 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -3.52
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 6