4-benzyl-2-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

• ChemBase ID: 369627
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(N1C(CN(CC1)Cc1ccccc1)CO)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: OCC1CN(CCN1C(=O)Nc1cccc2c1CCCC2)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-17-20-16-25(15-18-7-2-1-3-8-18)13-14-26(20)23(28)24-22-12-6-10-19-9-4-5-11-21(19)22/h1-3,6-8,10,12,20,27H,4-5,9,11,13-17H2,(H,24,28)
• InChIKey: LMVJYSMAPNXEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-2-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-benzyl-2-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
• Synonyms: 4-benzyl-2-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.451986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2397728
• LogD (pH = 7.4): 3.5816681
• Log P: 3.7182748
• Molar Refractivity: 113.4985 cm^3
• Polarizability: 43.04582 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.28
• LOG S: -4.77
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4