(1s,4s)-4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]cyclohexan-1-ol

• ChemBase ID: 430393
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C20H29NO3/c1-15-4-2-6-19(12-15)24-14-16-5-3-11-21(13-16)20(23)17-7-9-18(22)10-8-17/h2,4,6,12,16-18,22H,3,5,7-11,13-14H2,1H3/t16?,17-,18+
• InChIKey: PXNVDIOAKDRMGV-AYHJJNSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]cyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]cyclohexan-1-ol
• Synonyms: cis-4-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)cyclohexanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.24
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.07

JChem

• Molar Refractivity: 94.8756 cm^3
• Polarizability: 37.079224 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.15645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8116353
• LogD (pH = 7.4): 2.8116376
• Log P: 2.8116376