1-(3-{4-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one

• ChemBase ID: 363538
• Molecular Formular: C30H30N4O3
• Molecular Mass: 494.5842
• Monoisotopic Mass: 494.23179084
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC1)COc1ccccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCC(CC1)n1c(COc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C30H30N4O3/c35-29-14-7-17-33(29)24-9-6-8-22(20-24)30(36)32-18-15-23(16-19-32)34-27-13-5-4-12-26(27)31-28(34)21-37-25-10-2-1-3-11-25/h1-6,8-13,20,23H,7,14-19,21H2
• InChIKey: OBWSNVNJBKQDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{4-[2-(phenoxymethyl)-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-[3-({4-[2-(phenoxymethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5142677
• LogD (pH = 7.4): 3.5591962
• Log P: 3.5598028
• Molar Refractivity: 141.535 cm^3
• Polarizability: 55.49792 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.96
• LOG S: -6.78
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6