1-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 358098
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: C(=O)(c1c(ccc(c1)Cl)OC)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC(C1)(O)CN1CCCC1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-24-16-6-5-14(19)11-15(16)17(22)21-10-4-7-18(23,13-21)12-20-8-2-3-9-20/h5-6,11,23H,2-4,7-10,12-13H2,1H3
• InChIKey: MVNDYGCJPBMMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4744056
• LogD (pH = 7.4): -0.028354164
• Log P: 1.8412849
• Molar Refractivity: 95.151 cm^3
• Polarizability: 36.67214 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.58
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4