2-chloro-N-{[1-(pent-4-enoyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 385291
• Molecular Formular: C18H23ClN2O2
• Molecular Mass: 334.84042
• Monoisotopic Mass: 334.14480567
• SMILES: N1(C(=O)CCC=C)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H23ClN2O2/c1-2-3-10-17(22)21-11-6-7-14(13-21)12-20-18(23)15-8-4-5-9-16(15)19/h2,4-5,8-9,14H,1,3,6-7,10-13H2,(H,20,23)
• InChIKey: DXOZJFJGHCYVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(pent-4-enoyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-chloro-N-{[1-(pent-4-enoyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2-chloro-N-{[1-(4-pentenoyl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6931493
• LogD (pH = 7.4): 2.6931498
• Log P: 2.69315
• Molar Refractivity: 93.1524 cm^3
• Polarizability: 35.544846 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.33
• LOG S: -4.49
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6