1-(1-methylazepane-2-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 382768
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)C1N(C)CCCCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H30N4O/c1-16-15-17(8-9-20-16)22-11-6-12-23(14-13-22)19(24)18-7-4-3-5-10-21(18)2/h8-9,15,18H,3-7,10-14H2,1-2H3
• InChIKey: BXIVZBLTISOEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylazepane-2-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(1-methylazepane-2-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-[(1-methyl-2-azepanyl)carbonyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.660315
• LogD (pH = 7.4): -0.69513613
• Log P: 1.5273507
• Molar Refractivity: 98.0252 cm^3
• Polarizability: 37.547653 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -3.4
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 2