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

• ChemBase ID: 690020
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)NCCC(=O)OC)CC2)CC1
• Canonical SMILES: COC(=O)CCNC(=O)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H30N4O4/c1-29-20(27)6-11-23-21(28)16-7-12-25(13-8-16)17-9-14-26(15-10-17)22-24-18-4-2-3-5-19(18)30-22/h2-5,16-17H,6-15H2,1H3,(H,23,28)
• InChIKey: RIYTVAKIAFZTKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-4-yl}formamido)propanoate
• IUPAC Traditional name: methyl 3-({1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-4-yl}formamido)propanoate
• Synonyms: methyl N-{[1'-(1,3-benzoxazol-2-yl)-1,4'-bipiperidin-4-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.559702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7151033
• LogD (pH = 7.4): -0.12533201
• Log P: 1.4896996
• Molar Refractivity: 112.73 cm^3
• Polarizability: 44.63226 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -4.18
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 6