1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 516065
• Molecular Formular: C19H30N2O2S
• Molecular Mass: 350.5187
• Monoisotopic Mass: 350.20279921
• SMILES: N1(C(=O)CCCc2sccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C19H30N2O2S/c22-15-17-11-16(12-20-8-1-2-9-20)13-21(14-17)19(23)7-3-5-18-6-4-10-24-18/h4,6,10,16-17,22H,1-3,5,7-9,11-15H2/t16-,17-/m1/s1
• InChIKey: XJASYQFFSNWCKM-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: {(3R*,5R*)-5-(1-pyrrolidinylmethyl)-1-[4-(2-thienyl)butanoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4384186
• LogD (pH = 7.4): -0.18991275
• Log P: 1.9580343
• Molar Refractivity: 99.2399 cm^3
• Polarizability: 38.500233 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -3.53
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7