N-(2-{1-[(2-cyanophenyl)methyl]piperidin-3-yl}ethyl)-2,2-dimethylpropanamide

• ChemBase ID: 761321
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1(Cc2c(C#N)cccc2)CC(CCNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)CCNC(=O)C(C)(C)C
• InChI: InChI=1S/C20H29N3O/c1-20(2,3)19(24)22-11-10-16-7-6-12-23(14-16)15-18-9-5-4-8-17(18)13-21/h4-5,8-9,16H,6-7,10-12,14-15H2,1-3H3,(H,22,24)
• InChIKey: UENXZLVZAAOGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(2-cyanophenyl)methyl]piperidin-3-yl}ethyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-{1-[(2-cyanophenyl)methyl]piperidin-3-yl}ethyl)-2,2-dimethylpropanamide
• Synonyms: N-{2-[1-(2-cyanobenzyl)piperidin-3-yl]ethyl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0504185
• LogD (pH = 7.4): 2.8131337
• Log P: 3.505469
• Molar Refractivity: 98.2693 cm^3
• Polarizability: 38.112072 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.8
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 6