1-{2-[1-(3-chloro-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 331586
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: c1(C(=O)N2C(CCN3C(=O)CCC3)CCCC2)[nH]c2c(c1Cl)cccc2
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1C(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C20H24ClN3O2/c21-18-15-7-1-2-8-16(15)22-19(18)20(26)24-12-4-3-6-14(24)10-13-23-11-5-9-17(23)25/h1-2,7-8,14,22H,3-6,9-13H2
• InChIKey: BSWKMQGJAULPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(3-chloro-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[1-(3-chloro-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-(2-{1-[(3-chloro-1H-indol-2-yl)carbonyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.275557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.33668
• LogD (pH = 7.4): 2.33663
• Log P: 2.336681
• Molar Refractivity: 102.5618 cm^3
• Polarizability: 40.279724 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.74
• LOG S: -3.41
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4