3-[(3R,4S)-4-(dimethylamino)-1-(2-ethylbenzoyl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 354763
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccccc1CC
• InChI: InChI=1S/C19H30N2O2/c1-4-15-8-5-6-10-17(15)19(23)21-12-11-18(20(2)3)16(14-21)9-7-13-22/h5-6,8,10,16,18,22H,4,7,9,11-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: ZVYPYQVMCVZCQQ-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-(2-ethylbenzoyl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-(2-ethylbenzoyl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-4-(dimethylamino)-1-(2-ethylbenzoyl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.265687
• LogD (pH = 7.4): -0.30354542
• Log P: 2.1878166
• Molar Refractivity: 95.5702 cm^3
• Polarizability: 36.600056 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -2.64
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6