3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 841830
• Molecular Formular: C19H27ClN2O2
• Molecular Mass: 350.88288
• Monoisotopic Mass: 350.17610579
• SMILES: c1(CN2CCC(CCC(=O)N3CCCC3)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC(CC1)CCC(=O)N1CCCC1)O
• InChI: InChI=1S/C19H27ClN2O2/c20-17-4-5-18(23)16(13-17)14-21-11-7-15(8-12-21)3-6-19(24)22-9-1-2-10-22/h4-5,13,15,23H,1-3,6-12,14H2
• InChIKey: ZUXNOELDSJQFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 4-chloro-2-({4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.738368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05484906
• LogD (pH = 7.4): 1.510967
• Log P: 1.8312289
• Molar Refractivity: 98.101 cm^3
• Polarizability: 38.006187 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -3.46
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5