N-[2-(dimethylamino)ethyl]-3-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 750238
• Molecular Formular: C21H35N3O3
• Molecular Mass: 377.5209
• Monoisotopic Mass: 377.267842
• SMILES: N1(Cc2cc(c(cc2)O)OCC)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C21H35N3O3/c1-4-27-20-15-18(5-7-19(20)25)16-24-12-9-17(10-13-24)6-8-21(26)22-11-14-23(2)3/h5,7,15,17,25H,4,6,8-14,16H2,1-3H3,(H,22,26)
• InChIKey: WXVWSIPWOHRWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-3-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-[1-(3-ethoxy-4-hydroxybenzyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 9.954194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.878436
• LogD (pH = 7.4): -0.39645624
• Log P: 1.6400135
• Molar Refractivity: 110.0894 cm^3
• Polarizability: 42.76191 Å^3
• Polar Surface Area: 65.04 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -2.18
• Polar Surface Area: 65.04 Å^2