3-[(3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 327556
• Molecular Formular: C20H29ClN2O3
• Molecular Mass: 380.90886
• Monoisotopic Mass: 380.18667048
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C20H29ClN2O3/c1-15-4-5-16(13-18(15)21)20(25)23-7-6-19(17(14-23)3-2-10-24)22-8-11-26-12-9-22/h4-5,13,17,19,24H,2-3,6-12,14H2,1H3/t17-,19+/m1/s1
• InChIKey: WOAYDRAQSJCSKN-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(3-chloro-4-methylbenzoyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.020621806
• LogD (pH = 7.4): 1.6749097
• Log P: 2.1287923
• Molar Refractivity: 104.8485 cm^3
• Polarizability: 40.28732 Å^3
• Polar Surface Area: 53.01 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: 1.18
• LOG S: -2.98
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5