3-(dimethylamino)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide

• ChemBase ID: 607443
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc(N(C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H32N4O/c1-22(2)19-8-4-6-16(14-19)20(25)21-17-7-5-11-24(15-17)18-9-12-23(3)13-10-18/h4,6,8,14,17-18H,5,7,9-13,15H2,1-3H3,(H,21,25)
• InChIKey: OZTPAOBDCZYZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 3-(dimethylamino)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• Synonyms: 3-(dimethylamino)-N-(1'-methyl-1,4'-bipiperidin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.184884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0974383
• LogD (pH = 7.4): -0.42513
• Log P: 1.6666212
• Molar Refractivity: 105.1431 cm^3
• Polarizability: 39.84054 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.03
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3