[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 537240
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H27N3O2/c25-15-19-14-24(13-18(19)12-23-8-4-1-5-9-23)21(26)17-10-16-6-2-3-7-20(16)22-11-17/h2-3,6-7,10-11,18-19,25H,1,4-5,8-9,12-15H2/t18-,19-/m1/s1
• InChIKey: KBZHHXWGRCDUKW-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-(quinolin-3-ylcarbonyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9852434
• LogD (pH = 7.4): -0.5413461
• Log P: 1.3335049
• Molar Refractivity: 102.8639 cm^3
• Polarizability: 40.73422 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.81
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4