3-(2-oxo-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-4-(2-phenylethyl)piperazin-2-one

• ChemBase ID: 346873
• Molecular Formular: C25H38N4O2
• Molecular Mass: 426.59482
• Monoisotopic Mass: 426.29947648
• SMILES: C(C(=O)N1CCC(CC1)CCN1CCCC1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)CCN1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C25H38N4O2/c30-24(29-17-10-22(11-18-29)8-15-27-13-4-5-14-27)20-23-25(31)26-12-19-28(23)16-9-21-6-2-1-3-7-21/h1-3,6-7,22-23H,4-5,8-20H2,(H,26,31)
• InChIKey: NKAAQUPCQINQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-4-(2-phenylethyl)piperazin-2-one
• IUPAC Traditional name: 3-(2-oxo-2-{4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-4-(2-phenylethyl)piperazin-2-one
• Synonyms: 3-(2-oxo-2-{4-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-4-(2-phenylethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.378262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0803788
• LogD (pH = 7.4): -1.0476595
• Log P: 1.7536768
• Molar Refractivity: 124.8232 cm^3
• Polarizability: 48.526844 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -1.96
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 8