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

• ChemBase ID: 591150
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCCNC(=O)C)CCC2)CC1
• Canonical SMILES: CC(=O)NCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H31N5O3/c1-16(28)23-10-11-24-21(29)17-5-4-12-27(15-17)18-8-13-26(14-9-18)22-25-19-6-2-3-7-20(19)30-22/h2-3,6-7,17-18H,4-5,8-15H2,1H3,(H,23,28)(H,24,29)
• InChIKey: YSZJRTXBYXYIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.266266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5124855
• LogD (pH = 7.4): -1.0724691
• Log P: 0.80657977
• Molar Refractivity: 114.4165 cm^3
• Polarizability: 45.07095 Å^3
• Polar Surface Area: 90.71 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: 1.01
• LOG S: -3.08
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 6