N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 714507
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1[nH]cc(c1)CCCC(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccccc1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H30N4O/c1-24(21(26)9-5-8-20-14-22-23-15-20)16-19-10-12-25(13-11-19)17-18-6-3-2-4-7-18/h2-4,6-7,14-15,19H,5,8-13,16-17H2,1H3,(H,22,23)
• InChIKey: SLEMSNBHTBCXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53832805
• LogD (pH = 7.4): 1.0608379
• Log P: 2.656605
• Molar Refractivity: 106.7523 cm^3
• Polarizability: 40.839203 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.73
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 8