2-[4-({2-[2-(dimethylamino)ethyl]piperidin-1-yl}methyl)phenyl]ethan-1-amine

• ChemBase ID: 372562
• Molecular Formular: C18H31N3
• Molecular Mass: 289.45884
• Monoisotopic Mass: 289.25179801
• SMILES: N1(Cc2ccc(cc2)CCN)C(CCN(C)C)CCCC1
• Canonical SMILES: NCCc1ccc(cc1)CN1CCCCC1CCN(C)C
• InChI: InChI=1S/C18H31N3/c1-20(2)14-11-18-5-3-4-13-21(18)15-17-8-6-16(7-9-17)10-12-19/h6-9,18H,3-5,10-15,19H2,1-2H3
• InChIKey: BVLCLOZUZCYHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({2-[2-(dimethylamino)ethyl]piperidin-1-yl}methyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-({2-[2-(dimethylamino)ethyl]piperidin-1-yl}methyl)phenyl]ethanamine
• Synonyms: (2-{1-[4-(2-aminoethyl)benzyl]-2-piperidinyl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.4084764
• LogD (pH = 7.4): -3.149666
• Log P: 2.3178096
• Molar Refractivity: 92.5258 cm^3
• Polarizability: 36.26873 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -2.09
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 7