2-chloro-4-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 383230
• Molecular Formular: C18H27ClN2O
• Molecular Mass: 322.87278
• Monoisotopic Mass: 322.18119117
• SMILES: N1(C(C2CCN(Cc3cc(c(cc3)O)Cl)CC2)C)CCCC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H27ClN2O/c1-14(21-8-2-3-9-21)16-6-10-20(11-7-16)13-15-4-5-18(22)17(19)12-15/h4-5,12,14,16,22H,2-3,6-11,13H2,1H3
• InChIKey: BGSXEPYXWLHMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-chloro-4-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-chloro-4-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.116815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.898268
• LogD (pH = 7.4): 1.1151539
• Log P: 2.1160042
• Molar Refractivity: 93.6153 cm^3
• Polarizability: 36.50619 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.23
• LOG S: -2.73
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4