3-[(3R,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 492557
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C24H37N3O2/c1-18-6-7-23-21(15-18)19(2)24(29-23)17-26-9-8-22(20(16-26)5-4-14-28)27-12-10-25(3)11-13-27/h6-7,15,20,22,28H,4-5,8-14,16-17H2,1-3H3/t20-,22+/m1/s1
• InChIKey: YUHPLDWVQRVAPY-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-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): -2.9945598
• LogD (pH = 7.4): -0.17643005
• Log P: 2.8263178
• Molar Refractivity: 120.45 cm^3
• Polarizability: 47.790943 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -3.1
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 6