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

• ChemBase ID: 331731
• Molecular Formular: C23H37N3O3
• Molecular Mass: 403.55818
• Monoisotopic Mass: 403.28349206
• SMILES: N1(Cc2cc(OCC(CN3CCCCCC3)O)ccc2)CCC(NC(=O)C)CC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C23H37N3O3/c1-19(27)24-21-9-13-26(14-10-21)16-20-7-6-8-23(15-20)29-18-22(28)17-25-11-4-2-3-5-12-25/h6-8,15,21-22,28H,2-5,9-14,16-18H2,1H3,(H,24,27)
• InChIKey: XOQJWIHPEVZYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.066044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4463673
• LogD (pH = 7.4): -1.232213
• Log P: 1.4702401
• Molar Refractivity: 116.6141 cm^3
• Polarizability: 45.730915 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -4.2