N-[3-(methylamino)propyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 571398
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCCNC
• Canonical SMILES: CNCCCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C16H25N3O/c1-17-9-3-11-19-16(20)14-7-5-13(6-8-14)15-4-2-10-18-12-15/h5-8,15,17-18H,2-4,9-12H2,1H3,(H,19,20)
• InChIKey: UNCOASOWZJPZKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylamino)propyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-(methylamino)propyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-[3-(methylamino)propyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.137741
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.5215774
• LogD (pH = 7.4): -4.297582
• Log P: 0.92613715
• Molar Refractivity: 82.9669 cm^3
• Polarizability: 31.984571 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.07
• LOG S: -2.12
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 6