3-chloro-N-(2-methoxyethyl)-4-({1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 743090
• Molecular Formular: C21H31ClN2O3
• Molecular Mass: 394.93544
• Monoisotopic Mass: 394.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C/C=C/C(C)C)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C/C=C/C(C)C
• InChI: InChI=1S/C21H31ClN2O3/c1-16(2)5-4-11-24-12-8-18(9-13-24)27-20-7-6-17(15-19(20)22)21(25)23-10-14-26-3/h4-7,15-16,18H,8-14H2,1-3H3,(H,23,25)/b5-4+
• InChIKey: CHANCJKWRBILAM-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-methoxyethyl)-4-({1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-(2-methoxyethyl)-4-({1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-(2-methoxyethyl)-4-({1-[(2E)-4-methyl-2-penten-1-yl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6305108
• LogD (pH = 7.4): 2.4035354
• Log P: 3.3232388
• Molar Refractivity: 111.7815 cm^3
• Polarizability: 42.756554 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -5.33
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7