N-{[3-(2-aminoethyl)phenyl]methyl}-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase ID: 742647
• Molecular Formular: C21H30N4
• Molecular Mass: 338.4897
• Monoisotopic Mass: 338.24704698
• SMILES: N(C1CCN(CC1)C)(Cc1cnccc1)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN(C1CCN(CC1)C)Cc1cccnc1
• InChI: InChI=1S/C21H30N4/c1-24-12-8-21(9-13-24)25(17-20-6-3-11-23-15-20)16-19-5-2-4-18(14-19)7-10-22/h2-6,11,14-15,21H,7-10,12-13,16-17,22H2,1H3
• InChIKey: AVPAPALSESXISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-aminoethyl)phenyl]methyl}-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-{[3-(2-aminoethyl)phenyl]methyl}-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• Synonyms: N-[3-(2-aminoethyl)benzyl]-1-methyl-N-(3-pyridinylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.8601007
• LogD (pH = 7.4): -2.5427506
• Log P: 1.862679
• Molar Refractivity: 105.7359 cm^3
• Polarizability: 41.270943 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -1.23
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 7