2-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)-N-methylacetamide

• ChemBase ID: 665882
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCC(=O)NC)CCC2)CC1
• Canonical SMILES: CNC(=O)CNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H29N5O3/c1-22-19(27)13-23-20(28)15-5-4-10-26(14-15)16-8-11-25(12-9-16)21-24-17-6-2-3-7-18(17)29-21/h2-3,6-7,15-16H,4-5,8-14H2,1H3,(H,22,27)(H,23,28)
• InChIKey: JTUWMPVMBRUDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)-N-methylacetamide
• IUPAC Traditional name: 2-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)-N-methylacetamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-[2-(methylamino)-2-oxoethyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6496563
• LogD (pH = 7.4): -1.2284335
• Log P: 0.6794337
• Molar Refractivity: 109.8264 cm^3
• Polarizability: 43.23134 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -3.37
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 5