(1r,4r)-4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidine-1-carbonyl)cyclohexan-1-ol

• ChemBase ID: 665064
• Molecular Formular: C23H33ClN2O2
• Molecular Mass: 404.97332
• Monoisotopic Mass: 404.22305599
• SMILES: C(=O)(N1CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)C(=O)N1CCC(CC1)C1CCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H33ClN2O2/c24-21-5-1-17(2-6-21)15-25-12-9-20(16-25)18-10-13-26(14-11-18)23(28)19-3-7-22(27)8-4-19/h1-2,5-6,18-20,22,27H,3-4,7-16H2/t19-,20?,22-
• InChIKey: XUVYDNDYBJRWPV-SLBPONMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidine-1-carbonyl)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidine-1-carbonyl)cyclohexan-1-ol
• Synonyms: trans-4-({4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}carbonyl)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.011958539
• LogD (pH = 7.4): 1.600716
• Log P: 3.217827
• Molar Refractivity: 114.2355 cm^3
• Polarizability: 44.661 Å^3
• Polar Surface Area: 43.78 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: 2.44
• LOG S: -4.58
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4