2-methyl-N-[(1-propylpiperidin-3-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase ID: 614119
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(C(=O)NCC2CN(CCC2)CCC)c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C23H32N4O/c1-3-12-27-13-6-8-20(17-27)16-26-23(28)21-9-4-10-22(18(21)2)25-15-19-7-5-11-24-14-19/h4-5,7,9-11,14,20,25H,3,6,8,12-13,15-17H2,1-2H3,(H,26,28)
• InChIKey: PNSXDLDLGVWDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(1-propylpiperidin-3-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: 2-methyl-N-[(1-propylpiperidin-3-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• Synonyms: 2-methyl-N-[(1-propylpiperidin-3-yl)methyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4436245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50695604
• LogD (pH = 7.4): 0.8618822
• Log P: 2.9488564
• Molar Refractivity: 117.1667 cm^3
• Polarizability: 43.981213 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -2.85
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8