(1S,3R)-3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]cyclohexan-1-amine

• ChemBase ID: 672265
• Molecular Formular: C18H25ClN2O2
• Molecular Mass: 336.8563
• Monoisotopic Mass: 336.16045573
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(Cl)cc1)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N1CCC(CC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN2O2/c19-14-4-6-16(7-5-14)23-17-8-10-21(11-9-17)18(22)13-2-1-3-15(20)12-13/h4-7,13,15,17H,1-3,8-12,20H2/t13-,15+/m1/s1
• InChIKey: RRLQXNVAUULLQV-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]cyclohexan-1-amine
• IUPAC Traditional name: (1S,3R)-3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]cyclohexan-1-amine
• Synonyms: ((1S*,3R*)-3-{[4-(4-chlorophenoxy)-1-piperidinyl]carbonyl}cyclohexyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73130435
• LogD (pH = 7.4): -0.3274491
• Log P: 2.2932215
• Molar Refractivity: 91.5775 cm^3
• Polarizability: 36.241932 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.19
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3