(1R,2S)-N-methyl-2-[4-(2-methylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxamide

• ChemBase ID: 350907
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C(=O)(N1CCC(Oc2c(C)cccc2)CC1)[C@@H]1[C@H](C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H30N2O3/c1-15-7-3-6-10-19(15)26-16-11-13-23(14-12-16)21(25)18-9-5-4-8-17(18)20(24)22-2/h3,6-7,10,16-18H,4-5,8-9,11-14H2,1-2H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: COGOJVWRHSBQDK-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N-methyl-2-[4-(2-methylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-N-methyl-2-[4-(2-methylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxamide
• Synonyms: (1R*,2S*)-N-methyl-2-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3356752
• LogD (pH = 7.4): 2.3356767
• Log P: 2.3356767
• Molar Refractivity: 101.4457 cm^3
• Polarizability: 39.512936 Å^3
• Polar Surface Area: 58.64 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: 2.54
• LOG S: -3.98
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4