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

• ChemBase ID: 328000
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C20H29NO4/c1-24-18-5-2-6-19(12-18)25-14-15-4-3-11-21(13-15)20(23)16-7-9-17(22)10-8-16/h2,5-6,12,15-17,22H,3-4,7-11,13-14H2,1H3/t15?,16-,17+
• InChIKey: FBDHCIPTJCJXPJ-ALOPSCKCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1405425
• LogD (pH = 7.4): 2.140545
• Log P: 2.140545
• Molar Refractivity: 96.2976 cm^3
• Polarizability: 37.83885 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.79
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5