3-[(3R,4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase ID: 684696
• Molecular Formular: C21H32ClN3O2
• Molecular Mass: 393.95068
• Monoisotopic Mass: 393.21830496
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C21H32ClN3O2/c1-23(2)19-9-12-25(15-17(19)6-5-13-26)21(27)16-7-8-20(18(22)14-16)24-10-3-4-11-24/h7-8,14,17,19,26H,3-6,9-13,15H2,1-2H3/t17-,19+/m1/s1
• InChIKey: JYHLQVHVKWJBBY-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1057967
• LogD (pH = 7.4): -0.14364955
• Log P: 2.3477128
• Molar Refractivity: 112.7024 cm^3
• Polarizability: 42.64433 Å^3
• Polar Surface Area: 47.02 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: 1.98
• LOG S: -3.76
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6