1-benzyl-4-(2,6-dimethylpyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase ID: 393042
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(c2cc(nc(c2)C)C)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1cc(C)nc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-15-10-18(11-16(2)20-15)22-9-8-21(13-19(23)14-22)12-17-6-4-3-5-7-17/h3-7,10-11,19,23H,8-9,12-14H2,1-2H3
• InChIKey: DERJUQWTAARMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(2,6-dimethylpyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-(2,6-dimethylpyridin-4-yl)-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-(2,6-dimethyl-4-pyridinyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.42
• LOG S: -2.53
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 94.1379 cm^3
• Polarizability: 36.166817 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.501646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.799701
• LogD (pH = 7.4): -0.76714396
• Log P: 2.0676153