3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide

• ChemBase ID: 436442
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(N1CC(N(CC1)C)CO)Nc1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: OCC1CN(CCN1C)C(=O)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-24-13-14-25(16-19(24)17-26)22(27)23-20-11-5-6-12-21(20)28-15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,19,26H,7,10,13-17H2,1H3,(H,23,27)
• InChIKey: VUGIPBBVDWQGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide
• Synonyms: 3-(hydroxymethyl)-4-methyl-N-[2-(3-phenylpropoxy)phenyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.866118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5014237
• LogD (pH = 7.4): 2.7395933
• Log P: 2.8415792
• Molar Refractivity: 111.8355 cm^3
• Polarizability: 42.687683 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.24
• LOG S: -4.76
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 7