[(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 331803
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)c2c3NCCCc3ccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C21H31N3O2/c25-15-17-11-16(12-23-9-1-2-10-23)13-24(14-17)21(26)19-7-3-5-18-6-4-8-22-20(18)19/h3,5,7,16-17,22,25H,1-2,4,6,8-15H2/t16-,17-/m1/s1
• InChIKey: CPWFICDBHZTETO-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-5-(1-pyrrolidinylmethyl)-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.43006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6136643
• LogD (pH = 7.4): -0.36076215
• Log P: 1.7830856
• Molar Refractivity: 107.047 cm^3
• Polarizability: 39.963417 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -3.24
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4