N-cyclopentyl-3-acetamido-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide

• ChemBase ID: 495288
• Molecular Formular: C25H39N3O2
• Molecular Mass: 413.59606
• Monoisotopic Mass: 413.3042275
• SMILES: N(C(=O)CCNC(=O)C)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: CC(=O)NCCC(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H39N3O2/c1-20-7-3-4-8-23(20)14-18-27-16-12-22(13-17-27)19-28(24-9-5-6-10-24)25(30)11-15-26-21(2)29/h3-4,7-8,22,24H,5-6,9-19H2,1-2H3,(H,26,29)
• InChIKey: LXAYEBYYZYSDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-acetamido-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• IUPAC Traditional name: N-cyclopentyl-3-acetamido-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• Synonyms: N~3~-acetyl-N~1~-cyclopentyl-N~1~-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.02243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40221605
• LogD (pH = 7.4): 1.0366915
• Log P: 2.9174578
• Molar Refractivity: 122.8533 cm^3
• Polarizability: 47.65394 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -3.68
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9