2-[1-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidin-4-yl]acetamide

• ChemBase ID: 542219
• Molecular Formular: C23H37N3O3
• Molecular Mass: 403.55818
• Monoisotopic Mass: 403.28349206
• SMILES: N1(Cc2cc(OCC(CN3CCCCCC3)O)ccc2)CCC(CC(=O)N)CC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN1CCC(CC1)CC(=O)N
• InChI: InChI=1S/C23H37N3O3/c24-23(28)15-19-8-12-26(13-9-19)16-20-6-5-7-22(14-20)29-18-21(27)17-25-10-3-1-2-4-11-25/h5-7,14,19,21,27H,1-4,8-13,15-18H2,(H2,24,28)
• InChIKey: OQLULDQUYLLYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: 2-[1-({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidin-4-yl]acetamide
• Synonyms: 2-{1-[3-(3-azepan-1-yl-2-hydroxypropoxy)benzyl]piperidin-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.077062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2018886
• LogD (pH = 7.4): -0.99536306
• Log P: 1.8949852
• Molar Refractivity: 116.5677 cm^3
• Polarizability: 45.730915 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -4.28
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 9