[(3R,5R)-1-(2-methyl-1H-pyrrole-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 313683
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)c([nH]cc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H](CN(C1)C(=O)c1cc[nH]c1C)CN1CCOCC1
• InChI: InChI=1S/C17H27N3O3/c1-13-16(2-3-18-13)17(22)20-10-14(8-15(11-20)12-21)9-19-4-6-23-7-5-19/h2-3,14-15,18,21H,4-12H2,1H3/t14-,15-/m1/s1
• InChIKey: XEIPMEKVPOVAOS-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-1-(2-methyl-1H-pyrrole-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-1-(2-methyl-1H-pyrrole-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.878138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9303418
• LogD (pH = 7.4): -0.40627497
• Log P: -0.16900223
• Molar Refractivity: 90.3846 cm^3
• Polarizability: 34.293266 Å^3
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.61
• LOG S: -1.48
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 4