N-ethyl-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide

• ChemBase ID: 668630
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(N2CCN(CCC2)CCCc2ccccc2)cc(C(=O)NCC)ccn1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-2-23-22(27)20-11-12-24-21(18-20)26-15-7-14-25(16-17-26)13-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-12,18H,2,6-7,10,13-17H2,1H3,(H,23,27)
• InChIKey: GHQBRIWFTQASIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-ethyl-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide
• Synonyms: N-ethyl-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.317322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.036262363
• LogD (pH = 7.4): 1.4612333
• Log P: 3.2539814
• Molar Refractivity: 112.251 cm^3
• Polarizability: 42.141777 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.97
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7