3-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase ID: 573564
• Molecular Formular: C20H29N3
• Molecular Mass: 311.46436
• Monoisotopic Mass: 311.23614794
• SMILES: N1(C(CN(Cc2cc(C#N)ccc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H29N3/c1-16(2)20-15-22(9-4-10-23(20)14-17-7-8-17)13-19-6-3-5-18(11-19)12-21/h3,5-6,11,16-17,20H,4,7-10,13-15H2,1-2H3
• InChIKey: NXMIELBRWDUIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}benzonitrile
• Synonyms: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.045956638
• LogD (pH = 7.4): 0.69820243
• Log P: 3.7624657
• Molar Refractivity: 96.5942 cm^3
• Polarizability: 37.735935 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -3.62
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 5