N-methyl-N-(2-phenylethyl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-amine

• ChemBase ID: 675722
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-3-14-25-20(11-13-22-25)21(26)24-15-7-10-19(17-24)23(2)16-12-18-8-5-4-6-9-18/h4-6,8-9,11,13,19H,3,7,10,12,14-17H2,1-2H3
• InChIKey: VAYKXWGHMQQWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-phenylethyl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-methyl-N-(2-phenylethyl)-1-(2-propylpyrazole-3-carbonyl)piperidin-3-amine
• Synonyms: N-methyl-N-(2-phenylethyl)-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19270824
• LogD (pH = 7.4): 1.4119452
• Log P: 2.995773
• Molar Refractivity: 117.5812 cm^3
• Polarizability: 40.47107 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.53
• LOG S: -3.09
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7