1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 775072
• Molecular Formular: C21H35N3O2S
• Molecular Mass: 393.5865
• Monoisotopic Mass: 393.24499838
• SMILES: N1(C(=O)CCCc2sccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CCCc1cccs1
• InChI: InChI=1S/C21H35N3O2S/c1-22-11-13-23(14-12-22)20-9-10-24(17-18(20)5-3-15-25)21(26)8-2-6-19-7-4-16-27-19/h4,7,16,18,20,25H,2-3,5-6,8-15,17H2,1H3/t18-,20+/m1/s1
• InChIKey: SSSXWNUWDVHBRL-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[4-(2-thienyl)butanoyl]piperidin-3-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2918062
• LogD (pH = 7.4): 0.34504285
• Log P: 1.8591303
• Molar Refractivity: 112.2754 cm^3
• Polarizability: 43.708427 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -3.13
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 8