1-(2-methylpyridin-4-yl)-4-[4-(piperidin-3-yl)benzoyl]-1,4-diazepane

• ChemBase ID: 531937
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C23H30N4O/c1-18-16-22(9-11-25-18)26-12-3-13-27(15-14-26)23(28)20-7-5-19(6-8-20)21-4-2-10-24-17-21/h5-9,11,16,21,24H,2-4,10,12-15,17H2,1H3
• InChIKey: CVFDISVPIVBNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyridin-4-yl)-4-[4-(piperidin-3-yl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpyridin-4-yl)-4-[4-(piperidin-3-yl)benzoyl]-1,4-diazepane
• Synonyms: 1-(2-methylpyridin-4-yl)-4-(4-piperidin-3-ylbenzoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.500104
• LogD (pH = 7.4): -1.5929383
• Log P: 2.1661541
• Molar Refractivity: 114.1224 cm^3
• Polarizability: 43.166065 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.57
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3