3-(2H-1,3-benzodioxol-5-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 567271
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-16-14-22-8-7-18(16)23-9-2-10-24(12-11-23)21(25)6-4-17-3-5-19-20(13-17)27-15-26-19/h3,5,7-8,13-14H,2,4,6,9-12,15H2,1H3
• InChIKey: GDHBGXVAHJYRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4286884
• LogD (pH = 7.4): 1.4888868
• Log P: 2.4131544
• Molar Refractivity: 103.6474 cm^3
• Polarizability: 39.602364 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -4.39
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4