N-methyl-2-{[1-(3-phenylpropyl)piperidin-3-yl]amino}pyridine-3-carboxamide

• ChemBase ID: 606586
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c(C(=O)NC)cccn1)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: CNC(=O)c1cccnc1NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-22-21(26)19-12-5-13-23-20(19)24-18-11-7-15-25(16-18)14-6-10-17-8-3-2-4-9-17/h2-5,8-9,12-13,18H,6-7,10-11,14-16H2,1H3,(H,22,26)(H,23,24)
• InChIKey: RZPOFAJGXGYPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{[1-(3-phenylpropyl)piperidin-3-yl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-2-{[1-(3-phenylpropyl)piperidin-3-yl]amino}pyridine-3-carboxamide
• Synonyms: N-methyl-2-{[1-(3-phenylpropyl)-3-piperidinyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144719
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25918823
• LogD (pH = 7.4): 1.8558394
• Log P: 3.4890375
• Molar Refractivity: 107.5824 cm^3
• Polarizability: 40.299873 Å^3
• Polar Surface Area: 57.26 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: 4.38
• LOG S: -5.51
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7