N-(1-benzylpyrrolidin-3-yl)-3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 765313
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1)C1=CCCCC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C26H37N3O2/c30-25(27-24-15-16-28(20-24)19-22-7-3-1-4-8-22)12-11-21-13-17-29(18-14-21)26(31)23-9-5-2-6-10-23/h1,3-4,7-9,21,24H,2,5-6,10-20H2,(H,27,30)
• InChIKey: ARJOCDVSDCPEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpyrrolidin-3-yl)-3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-3-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 125.8126 cm^3
• Polarizability: 48.679573 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.687949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4936013
• LogD (pH = 7.4): 2.26623
• Log P: 3.1952875

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -5.13