(5-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2-ethoxyphenyl)methanol

• ChemBase ID: 495595
• Molecular Formular: C25H35ClN2O2
• Molecular Mass: 431.0106
• Monoisotopic Mass: 430.23870605
• SMILES: c1(c(ccc(c1)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C25H35ClN2O2/c1-3-30-25-11-8-21(15-23(25)19-29)16-27(2)17-22-5-4-13-28(18-22)14-12-20-6-9-24(26)10-7-20/h6-11,15,22,29H,3-5,12-14,16-19H2,1-2H3
• InChIKey: VMEDEOJSWKIIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2-ethoxyphenyl)methanol
• IUPAC Traditional name: (5-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}-2-ethoxyphenyl)methanol
• Synonyms: (5-{[({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}-2-ethoxyphenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0681751
• LogD (pH = 7.4): 1.586213
• Log P: 4.4925723
• Molar Refractivity: 126.9711 cm^3
• Polarizability: 49.26236 Å^3
• Polar Surface Area: 35.94 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: 4.7
• LOG S: -4.38
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8