1-[2-(4-phenylpiperidin-1-yl)acetyl]piperidine-3-carbonitrile

• ChemBase ID: 446801
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c20-13-16-5-4-10-22(14-16)19(23)15-21-11-8-18(9-12-21)17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-12,14-15H2
• InChIKey: OMEHPRMPNKXIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-phenylpiperidin-1-yl)acetyl]piperidine-3-carbonitrile
• IUPAC Traditional name: 1-[2-(4-phenylpiperidin-1-yl)acetyl]piperidine-3-carbonitrile
• Synonyms: 1-[(4-phenyl-1-piperidinyl)acetyl]-3-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3212164
• LogD (pH = 7.4): 1.3860594
• Log P: 1.8667184
• Molar Refractivity: 91.6811 cm^3
• Polarizability: 35.312237 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -3.38
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3