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

• ChemBase ID: 834851
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: C1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)(CC1)c1ccc(cc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H37N3O2/c1-19-5-7-21(8-6-19)24(10-11-24)23(29)27-12-9-22(20(18-27)4-3-17-28)26-15-13-25(2)14-16-26/h5-8,20,22,28H,3-4,9-18H2,1-2H3/t20-,22+/m1/s1
• InChIKey: GTGMKNBPXBJODA-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.38
• LOG S: -3.29
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.9451286
• LogD (pH = 7.4): 0.6917205
• Log P: 2.2058077
• Molar Refractivity: 118.344 cm^3
• Polarizability: 46.09693 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1