3-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)pyridin-2-amine

• ChemBase ID: 434726
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: c1(c(nccc1)N)CN(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)Cc1cccnc1N
• InChI: InChI=1S/C20H28N4/c1-23(15-18-9-5-12-22-20(18)21)19-10-6-13-24(16-19)14-11-17-7-3-2-4-8-17/h2-5,7-9,12,19H,6,10-11,13-16H2,1H3,(H2,21,22)
• InChIKey: USYWDBNSTVXZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-({methyl[1-(2-phenylethyl)piperidin-3-yl]amino}methyl)pyridin-2-amine
• Synonyms: 3-({methyl[1-(2-phenylethyl)-3-piperidinyl]amino}methyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71117955
• LogD (pH = 7.4): 0.9509997
• Log P: 2.959845
• Molar Refractivity: 102.0556 cm^3
• Polarizability: 39.028206 Å^3
• Polar Surface Area: 45.39 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: 2.85
• LOG S: -2.99
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 6