1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase ID: 317143
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)CN1CCCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-22-10-5-11-23(15-14-22)16-19(25)24-12-8-20(17-21,9-13-24)18-6-3-2-4-7-18/h2-4,6-7H,5,8-16H2,1H3
• InChIKey: QSXRPKDTEHGVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC Traditional name: 1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-4-phenylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 50.58 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.7
• LOG S: -2.54

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9927949
• LogD (pH = 7.4): -0.25189605
• Log P: 1.0365194
• Molar Refractivity: 100.561 cm^3
• Polarizability: 38.755756 Å^3
• Polar Surface Area: 50.58 Å^2