2-{4-[4-(3-methoxypiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase ID: 705023
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)N3CC(OC)CCC3)CC2)CC1
• Canonical SMILES: COC1CCCN(C1)C(=O)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H34N4O3/c1-30-20-5-4-12-28(17-20)23(29)18-8-13-26(14-9-18)19-10-15-27(16-11-19)24-25-21-6-2-3-7-22(21)31-24/h2-3,6-7,18-20H,4-5,8-17H2,1H3
• InChIKey: VCBXJUOATDFGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-methoxypiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[4-(3-methoxypiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-benzoxazole
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-4-[(3-methoxy-1-piperidinyl)carbonyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.90063107
• LogD (pH = 7.4): 0.718108
• Log P: 2.2710745
• Molar Refractivity: 120.3283 cm^3
• Polarizability: 47.505478 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.51
• LOG S: -3.33
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 3