3-chloro-N-cyclopentyl-4-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 714372
• Molecular Formular: C24H29ClN2O3
• Molecular Mass: 428.95166
• Monoisotopic Mass: 428.18667048
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C/C=C/c2occc2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C/C=C/c1ccco1)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H29ClN2O3/c25-22-17-18(24(28)26-19-5-1-2-6-19)9-10-23(22)30-21-11-14-27(15-12-21)13-3-7-20-8-4-16-29-20/h3-4,7-10,16-17,19,21H,1-2,5-6,11-15H2,(H,26,28)/b7-3+
• InChIKey: SJKYPESVWCYBNA-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-({1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-({1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.365023
• LogD (pH = 7.4): 3.9637754
• Log P: 4.270079
• Molar Refractivity: 120.4875 cm^3
• Polarizability: 46.029156 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.59
• LOG S: -6.49
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7