N-(4-{[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)acetamide

• ChemBase ID: 517216
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: N1(CC(CN(Cc2ccc(NC(=O)C)cc2)CC)CCC1)CCc1cc(OC)ccc1
• Canonical SMILES: CCN(Cc1ccc(cc1)NC(=O)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C26H37N3O2/c1-4-28(18-23-10-12-25(13-11-23)27-21(2)30)19-24-8-6-15-29(20-24)16-14-22-7-5-9-26(17-22)31-3/h5,7,9-13,17,24H,4,6,8,14-16,18-20H2,1-3H3,(H,27,30)
• InChIKey: WGTOKSTYOXVGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)acetamide
• Synonyms: N-(4-{[ethyl({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)amino]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.726508
• LogD (pH = 7.4): 0.86586326
• Log P: 3.8935876
• Molar Refractivity: 130.2134 cm^3
• Polarizability: 49.847004 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.05
• LOG S: -3.81
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8