1-{3-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 535701
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)c2cc(C(=O)C)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15(26)17-7-4-8-18(13-17)22(27)25-11-5-6-16(14-25)12-21-23-19-9-2-3-10-20(19)24-21/h2-4,7-10,13,16H,5-6,11-12,14H2,1H3,(H,23,24)
• InChIKey: TXLXKEVPCVDTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]phenyl}ethanone
• Synonyms: 1-(3-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5393515
• LogD (pH = 7.4): 2.7704325
• Log P: 2.774466
• Molar Refractivity: 104.9781 cm^3
• Polarizability: 41.134182 Å^3
• Polar Surface Area: 66.06 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: 2.21
• LOG S: -3.72
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4