3-[(3R,4S)-1-(3,4-dimethylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 315440
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H35N3O2/c1-17-6-7-19(15-18(17)2)22(27)25-9-8-21(20(16-25)5-4-14-26)24-12-10-23(3)11-13-24/h6-7,15,20-21,26H,4-5,8-14,16H2,1-3H3/t20-,21+/m1/s1
• InChIKey: UVEWFQIPVVXZSO-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(3,4-dimethylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(3,4-dimethylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(3,4-dimethylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0434208
• LogD (pH = 7.4): 0.59612215
• Log P: 2.103789
• Molar Refractivity: 112.0605 cm^3
• Polarizability: 42.845974 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.41
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5