N-(4-chloro-3-methoxyphenyl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]acetamide

• ChemBase ID: 541406
• Molecular Formular: C18H26ClN3O2
• Molecular Mass: 351.87094
• Monoisotopic Mass: 351.17135477
• SMILES: N1(C2CCN(CC(=O)Nc3cc(c(cc3)Cl)OC)CC2)CCCC1
• Canonical SMILES: COc1cc(ccc1Cl)NC(=O)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C18H26ClN3O2/c1-24-17-12-14(4-5-16(17)19)20-18(23)13-21-10-6-15(7-11-21)22-8-2-3-9-22/h4-5,12,15H,2-3,6-11,13H2,1H3,(H,20,23)
• InChIKey: JGQSRQSTUSCEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-methoxyphenyl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-(4-chloro-3-methoxyphenyl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]acetamide
• Synonyms: N-(4-chloro-3-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.161141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.662374
• LogD (pH = 7.4): -0.9653254
• Log P: 1.9814317
• Molar Refractivity: 98.6101 cm^3
• Polarizability: 37.782455 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.05
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5