N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase ID: 593145
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)Nc2c(CCC(=O)NC)cccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H30N4O2/c1-15-7-5-6-12-24(15)17-13-23(14-17)20(26)22-18-9-4-3-8-16(18)10-11-19(25)21-2/h3-4,8-9,15,17H,5-7,10-14H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: JZUPGRDJBBTYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• Synonyms: N-{2-[3-(methylamino)-3-oxopropyl]phenyl}-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.117195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48058942
• LogD (pH = 7.4): 1.2847954
• Log P: 1.997641
• Molar Refractivity: 104.2997 cm^3
• Polarizability: 39.717293 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.08
• LOG S: -2.74
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5