3-[({[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)carbamoyl)amino]benzamide

• ChemBase ID: 429638
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C(=O)(N(CC1CN(CCC1)CCOC)C)Nc1cc(C(=O)N)ccc1
• Canonical SMILES: COCCN1CCCC(C1)CN(C(=O)Nc1cccc(c1)C(=O)N)C
• InChI: InChI=1S/C18H28N4O3/c1-21(12-14-5-4-8-22(13-14)9-10-25-2)18(24)20-16-7-3-6-15(11-16)17(19)23/h3,6-7,11,14H,4-5,8-10,12-13H2,1-2H3,(H2,19,23)(H,20,24)
• InChIKey: YATAUODDQRJIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)carbamoyl)amino]benzamide
• IUPAC Traditional name: 3-[({[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)carbamoyl)amino]benzamide
• Synonyms: 3-({[{[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)amino]carbonyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.05781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4384315
• LogD (pH = 7.4): -0.7678842
• Log P: 0.6573912
• Molar Refractivity: 99.6833 cm^3
• Polarizability: 37.253727 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.1
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7