2-methyl-4-{4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 550467
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C(CN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCCC1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)13-12-18-8-10-19(11-9-18)21(25)24-16-4-3-7-20(24)17-23-14-5-6-15-23/h8-11,20,26H,3-7,12-17H2,1-2H3
• InChIKey: JGDQONLPQRJFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(4-{[2-(1-pyrrolidinylmethyl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.066935904
• LogD (pH = 7.4): 1.6594247
• Log P: 3.2688453
• Molar Refractivity: 107.531 cm^3
• Polarizability: 41.397118 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.73
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6