3-(azocan-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 511742
• Molecular Formular: C20H37N3O2
• Molecular Mass: 351.52668
• Monoisotopic Mass: 351.28857744
• SMILES: N1(C(=O)CCN2CCCCCCC2)CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)CCN1CCCCCCC1
• InChI: InChI=1S/C20H37N3O2/c24-20(8-11-21-9-4-2-1-3-5-10-21)23-12-6-19(7-13-23)18-22-14-16-25-17-15-22/h19H,1-18H2
• InChIKey: ITDMJGCRQPBBBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(azocan-1-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• Synonyms: 1-{3-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl}azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.247189
• LogD (pH = 7.4): -1.6047318
• Log P: 1.5539849
• Molar Refractivity: 103.0753 cm^3
• Polarizability: 40.332287 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -3.97
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5