3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(2E)-4-methylpent-2-enoyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 565250
• Molecular Formular: C22H32ClN3O3
• Molecular Mass: 421.96078
• Monoisotopic Mass: 421.21321958
• SMILES: N1(C(=O)/C=C/C(C)C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)/C=C/C(C)C)C
• InChI: InChI=1S/C22H32ClN3O3/c1-16(2)5-8-21(27)26-12-9-18(10-13-26)29-20-7-6-17(15-19(20)23)22(28)24-11-14-25(3)4/h5-8,15-16,18H,9-14H2,1-4H3,(H,24,28)/b8-5+
• InChIKey: ITYSMBYNVNKSEG-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24698395
• LogD (pH = 7.4): 1.501594
• Log P: 2.6407964
• Molar Refractivity: 118.5133 cm^3
• Polarizability: 45.12206 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -5.54
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6