N-[(3S,4R)-1-[1-(3-chlorophenyl)piperidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 853026
• Molecular Formular: C20H30ClN3O
• Molecular Mass: 363.9247
• Monoisotopic Mass: 363.20774028
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H30ClN3O/c1-14(2)19-12-24(13-20(19)22-15(3)25)17-7-9-23(10-8-17)18-6-4-5-16(21)11-18/h4-6,11,14,17,19-20H,7-10,12-13H2,1-3H3,(H,22,25)/t19-,20+/m0/s1
• InChIKey: JUDYCNSHZLNJII-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[1-(3-chlorophenyl)piperidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[1-(3-chlorophenyl)piperidin-4-yl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[1-(3-chlorophenyl)-4-piperidinyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.880299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5025067
• LogD (pH = 7.4): 0.7493144
• Log P: 2.8931165
• Molar Refractivity: 104.2687 cm^3
• Polarizability: 40.38911 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.52
• LOG S: -4.86
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4