(3S,4S)-1-[3-(piperidin-4-ylmethyl)benzoyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase ID: 596341
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1cccc(c1)CC1CCNCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-14(2)25-19-13-22(12-18(19)23)20(24)17-5-3-4-16(11-17)10-15-6-8-21-9-7-15/h3-5,11,14-15,18-19,21,23H,6-10,12-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: WPXWJIZJBKZWIH-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(piperidin-4-ylmethyl)benzoyl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-isopropoxy-1-[3-(piperidin-4-ylmethyl)benzoyl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-isopropoxy-1-[3-(4-piperidinylmethyl)benzoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4263798
• LogD (pH = 7.4): -0.96946883
• Log P: 1.8051865
• Molar Refractivity: 98.8264 cm^3
• Polarizability: 38.40267 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -2.19
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5