(3R,5S)-N-butyl-1-[(4-hydroxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 368105
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCOCC1)Cc1ccc(cc1)O
• Canonical SMILES: CCCCNC(=O)[C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H35N3O3/c1-2-3-8-23-22(27)20-13-19(15-24-9-11-28-12-10-24)16-25(17-20)14-18-4-6-21(26)7-5-18/h4-7,19-20,26H,2-3,8-17H2,1H3,(H,23,27)/t19-,20-/m1/s1
• InChIKey: RLISOTOTJVZZFT-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-butyl-1-[(4-hydroxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-butyl-1-[(4-hydroxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-butyl-1-(4-hydroxybenzyl)-5-(4-morpholinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.709149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7859856
• LogD (pH = 7.4): 0.18458124
• Log P: 1.4748926
• Molar Refractivity: 112.5048 cm^3
• Polarizability: 43.89003 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -1.57
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6