ethyl 4-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase ID: 599806
• Molecular Formular: C22H34N2O4
• Molecular Mass: 390.51636
• Monoisotopic Mass: 390.25185758
• SMILES: N1(C(=O)OCC)CCC(N2CCC(CC2)(CO)CCOc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C22H34N2O4/c1-2-27-21(26)24-13-8-19(9-14-24)23-15-10-22(18-25,11-16-23)12-17-28-20-6-4-3-5-7-20/h3-7,19,25H,2,8-18H2,1H3
• InChIKey: PBVYQCLUZUANLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]piperidine-1-carboxylate
• Synonyms: ethyl 4-(hydroxymethyl)-4-(2-phenoxyethyl)-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3655264
• LogD (pH = 7.4): 0.13102144
• Log P: 1.9186718
• Molar Refractivity: 109.8126 cm^3
• Polarizability: 43.062466 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -4.52
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6