N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1-propylpiperidin-4-amine

• ChemBase ID: 479342
• Molecular Formular: C21H29N3
• Molecular Mass: 323.47506
• Monoisotopic Mass: 323.23614794
• SMILES: C(c1c(C)cccc1)(NC1CCN(CC1)CCC)c1ccncc1
• Canonical SMILES: CCCN1CCC(CC1)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C21H29N3/c1-3-14-24-15-10-19(11-16-24)23-21(18-8-12-22-13-9-18)20-7-5-4-6-17(20)2/h4-9,12-13,19,21,23H,3,10-11,14-16H2,1-2H3
• InChIKey: NFMCAEKBWHNJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1-propylpiperidin-4-amine
• IUPAC Traditional name: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1-propylpiperidin-4-amine
• Synonyms: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1-propylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4442018
• LogD (pH = 7.4): 0.9720999
• Log P: 3.5177202
• Molar Refractivity: 101.1968 cm^3
• Polarizability: 39.752106 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -1.75
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6