2-[1-(propan-2-yl)piperidin-4-yl]-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 760331
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C(=O)(N1CCN(C(=O)CC2CCN(CC2)C(C)C)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc[nH]1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H30N4O2/c1-15(2)21-8-5-16(6-9-21)14-18(24)22-10-12-23(13-11-22)19(25)17-4-3-7-20-17/h3-4,7,15-16,20H,5-6,8-14H2,1-2H3
• InChIKey: ALKWTUNVBRHDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)piperidin-4-yl]-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1-isopropylpiperidin-4-yl)-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]ethanone
• Synonyms: 1-[(1-isopropyl-4-piperidinyl)acetyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5409505
• LogD (pH = 7.4): -1.1308296
• Log P: 0.79374766
• Molar Refractivity: 99.3562 cm^3
• Polarizability: 37.937176 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.36
• LOG S: -2.73
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4