1-[4-(aminomethyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase ID: 534223
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)c2ccc(cc2)CN)CC(CN(Cc2ccncc2)CC1)O
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCN(CC(C1)O)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O2/c20-11-15-1-3-17(4-2-15)19(25)23-10-9-22(13-18(24)14-23)12-16-5-7-21-8-6-16/h1-8,18,24H,9-14,20H2
• InChIKey: IXTPVRHCYCGSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[4-(aminomethyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-6-ol
• Synonyms: 1-[4-(aminomethyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.3675914
• LogD (pH = 7.4): -1.9689251
• Log P: 0.120592006
• Molar Refractivity: 97.8715 cm^3
• Polarizability: 37.681084 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.33
• LOG S: -0.56
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4