N-({1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase ID: 664700
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: C(=O)(c1occc1)NCC1CN(C/C(=C/c2ccccc2)/Cl)CCC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C20H23ClN2O2/c21-18(12-16-6-2-1-3-7-16)15-23-10-4-8-17(14-23)13-22-20(24)19-9-5-11-25-19/h1-3,5-7,9,11-12,17H,4,8,10,13-15H2,(H,22,24)/b18-12-
• InChIKey: ZZYQVSAOASOITN-PDGQHHTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-yl}methyl)furan-2-carboxamide
• Synonyms: N-({1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-piperidinyl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5179882
• LogD (pH = 7.4): 3.0002706
• Log P: 3.2079244
• Molar Refractivity: 102.2417 cm^3
• Polarizability: 38.656303 Å^3
• Polar Surface Area: 45.48 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: 3.64
• LOG S: -4.43
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6