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

• ChemBase ID: 706608
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCCC(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)CCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H29N5O3/c22-19(27)7-10-23-20(28)15-4-3-11-26(14-15)16-8-12-25(13-9-16)21-24-17-5-1-2-6-18(17)29-21/h1-2,5-6,15-16H,3-4,7-14H2,(H2,22,27)(H,23,28)
• InChIKey: AEIJCURONUATSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.313832
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6262949
• LogD (pH = 7.4): -1.1862786
• Log P: 0.69277036
• Molar Refractivity: 109.6291 cm^3
• Polarizability: 43.23134 Å^3
• Polar Surface Area: 104.7 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: 0.88
• LOG S: -2.86
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 6