(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanamine

• ChemBase ID: 733333
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n1(ncc(c1)CN1CC(CN)CCC1)c1cc(c(cc1)C)C
• Canonical SMILES: NCC1CCCN(C1)Cc1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H26N4/c1-14-5-6-18(8-15(14)2)22-13-17(10-20-22)12-21-7-3-4-16(9-19)11-21/h5-6,8,10,13,16H,3-4,7,9,11-12,19H2,1-2H3
• InChIKey: DFPGBPYMAYUQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanamine
• IUPAC Traditional name: (1-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methanamine
• Synonyms: 1-(1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4451625
• LogD (pH = 7.4): -0.3194954
• Log P: 2.7406392
• Molar Refractivity: 93.1458 cm^3
• Polarizability: 36.19428 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -2.43
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 4