N,N-dimethyl-1-(1H-pyrrole-2-carbonyl)azepan-4-amine

• ChemBase ID: 541800
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)c1[nH]ccc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1[nH]ccc1)C
• InChI: InChI=1S/C13H21N3O/c1-15(2)11-5-4-9-16(10-7-11)13(17)12-6-3-8-14-12/h3,6,8,11,14H,4-5,7,9-10H2,1-2H3
• InChIKey: BDIKSZMDQGLIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-(1H-pyrrole-2-carbonyl)azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-(1H-pyrrole-2-carbonyl)azepan-4-amine
• Synonyms: N,N-dimethyl-1-(1H-pyrrol-2-ylcarbonyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 69.6618 cm^3
• Polarizability: 26.401285 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.760817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.621479
• LogD (pH = 7.4): -1.5495793
• Log P: 0.8152923

供应商提供(Chembridge)

• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: -0.8
• LOG S: -1.54