1-(2,3-dimethylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]piperidin-4-amine

• ChemBase ID: 862905
• Molecular Formular: C19H31N3
• Molecular Mass: 301.46954
• Monoisotopic Mass: 301.25179801
• SMILES: N1(c2c(c(ccc2)C)C)CCC(NCC2CN(CC2)C)CC1
• Canonical SMILES: CN1CCC(C1)CNC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C19H31N3/c1-15-5-4-6-19(16(15)2)22-11-8-18(9-12-22)20-13-17-7-10-21(3)14-17/h4-6,17-18,20H,7-14H2,1-3H3
• InChIKey: LZOUWHLTCFHKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]piperidin-4-amine
• Synonyms: 1-(2,3-dimethylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.874327
• LogD (pH = 7.4): -0.8150589
• Log P: 2.8362856
• Molar Refractivity: 96.2947 cm^3
• Polarizability: 36.895966 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.73
• LOG S: -2.72
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4