1-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 677766
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C(=O)C)CC(CN(C2CCN(c3c(c(ccc3)C)C)CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C20H31N3O2/c1-15-5-4-6-20(16(15)2)21-9-7-18(8-10-21)23-12-11-22(17(3)24)13-19(25)14-23/h4-6,18-19,25H,7-14H2,1-3H3
• InChIKey: MCFITRUIEXWIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• Synonyms: 1-acetyl-4-[1-(2,3-dimethylphenyl)-4-piperidinyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2401083
• LogD (pH = 7.4): 0.540972
• Log P: 1.5786176
• Molar Refractivity: 102.3039 cm^3
• Polarizability: 38.99231 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.42
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 2