N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 545082
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: C(=O)(N(C1CN(CCCc2ccccc2)CCC1)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cccn1)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-27(25(30)22-12-5-13-23(19-22)29-18-8-15-26-29)24-14-7-17-28(20-24)16-6-11-21-9-3-2-4-10-21/h2-5,8-10,12-13,15,18-19,24H,6-7,11,14,16-17,20H2,1H3
• InChIKey: VKGLAEALONKRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2467934
• LogD (pH = 7.4): 2.9402146
• Log P: 4.298969
• Molar Refractivity: 122.4904 cm^3
• Polarizability: 47.161278 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: 4
• H Donor: 0
• Log P: 4.69
• LOG S: -5.3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7