3-(piperidin-3-yl)-N-[4-(pyrrolidin-1-yl)butyl]benzamide

• ChemBase ID: 682128
• Molecular Formular: C20H31N3O
• Molecular Mass: 329.47964
• Monoisotopic Mass: 329.24671263
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCCCN1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCCCN1CCCC1
• InChI: InChI=1S/C20H31N3O/c24-20(22-11-1-2-12-23-13-3-4-14-23)18-8-5-7-17(15-18)19-9-6-10-21-16-19/h5,7-8,15,19,21H,1-4,6,9-14,16H2,(H,22,24)
• InChIKey: ZBKCWAJRNDUNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-3-yl)-N-[4-(pyrrolidin-1-yl)butyl]benzamide
• IUPAC Traditional name: 3-(piperidin-3-yl)-N-[4-(pyrrolidin-1-yl)butyl]benzamide
• Synonyms: 3-piperidin-3-yl-N-(4-pyrrolidin-1-ylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4254613
• LogD (pH = 7.4): -2.6402469
• Log P: 2.232345
• Molar Refractivity: 100.4472 cm^3
• Polarizability: 38.628407 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.56
• LOG S: -3.79
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7