4-(3-methylbutyl)-3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase ID: 526123
• Molecular Formular: C21H38N4O3
• Molecular Mass: 394.55142
• Monoisotopic Mass: 394.2943911
• SMILES: C(C(=O)N1CCC(CN2CCOCC2)CC1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N1CCC(CC1)CN1CCOCC1)C
• InChI: InChI=1S/C21H38N4O3/c1-17(2)3-7-24-10-6-22-21(27)19(24)15-20(26)25-8-4-18(5-9-25)16-23-11-13-28-14-12-23/h17-19H,3-16H2,1-2H3,(H,22,27)
• InChIKey: JJIIOWVOOAJWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutyl)-3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC Traditional name: 4-(3-methylbutyl)-3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• Synonyms: 4-(3-methylbutyl)-3-{2-[4-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8645043
• LogD (pH = 7.4): -0.5309941
• Log P: 0.36054766
• Molar Refractivity: 110.7333 cm^3
• Polarizability: 43.3915 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: 0.1
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6