N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbut-2-ynamide

• ChemBase ID: 566804
• Molecular Formular: C19H25ClN2O
• Molecular Mass: 332.8676
• Monoisotopic Mass: 332.16554111
• SMILES: C(=O)(C#CC)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CC#CC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H25ClN2O/c1-3-5-19(23)21(2)14-17-6-4-12-22(15-17)13-11-16-7-9-18(20)10-8-16/h7-10,17H,4,6,11-15H2,1-2H3
• InChIKey: ZVEQFPKFVNDGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbut-2-ynamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbut-2-ynamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-butynamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.60733485
• LogD (pH = 7.4): 2.2037904
• Log P: 3.804952
• Molar Refractivity: 97.2431 cm^3
• Polarizability: 36.95718 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.25
• LOG S: -4.12
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6