(3S,4S)-4-(3-methoxyphenyl)-1-(quinolin-4-ylmethyl)piperidin-3-ol

• ChemBase ID: 628049
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: N1(Cc2c3c(ncc2)cccc3)C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H24N2O2/c1-26-18-6-4-5-16(13-18)20-10-12-24(15-22(20)25)14-17-9-11-23-21-8-3-2-7-19(17)21/h2-9,11,13,20,22,25H,10,12,14-15H2,1H3/t20-,22+/m0/s1
• InChIKey: HIIWGZUQNOAUQP-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(3-methoxyphenyl)-1-(quinolin-4-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(3-methoxyphenyl)-1-(quinolin-4-ylmethyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(3-methoxyphenyl)-1-(quinolin-4-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.028818833
• LogD (pH = 7.4): 1.550825
• Log P: 3.1888652
• Molar Refractivity: 103.0553 cm^3
• Polarizability: 41.493145 Å^3
• Polar Surface Area: 45.59 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: 3.28
• LOG S: -3.53
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4