[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 518918
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCCCC2)nc2c(s1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H25N3OS/c22-13-15-12-21(11-14(15)10-20-8-4-1-5-9-20)18-19-16-6-2-3-7-17(16)23-18/h2-3,6-7,14-15,22H,1,4-5,8-13H2/t14-,15-/m1/s1
• InChIKey: LQFULGBRRUDQFW-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(1,3-benzothiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36463568
• LogD (pH = 7.4): 1.2517314
• Log P: 2.8103776
• Molar Refractivity: 95.0434 cm^3
• Polarizability: 37.697975 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -2.47
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4