(2S)-2-amino-3-(4-methoxyphenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 325719
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)[C@H](Cc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)C[C@@H](C(=O)N1CCC(CC1)C(=O)N1CCCC1)N
• InChI: InChI=1S/C20H29N3O3/c1-26-17-6-4-15(5-7-17)14-18(21)20(25)23-12-8-16(9-13-23)19(24)22-10-2-3-11-22/h4-7,16,18H,2-3,8-14,21H2,1H3/t18-/m0/s1
• InChIKey: LSHWRSFBISBUCK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-methoxyphenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-3-(4-methoxyphenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
• Synonyms: (2S)-3-(4-methoxyphenyl)-1-oxo-1-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7302072
• LogD (pH = 7.4): -0.03708878
• Log P: 0.67967093
• Molar Refractivity: 100.7336 cm^3
• Polarizability: 39.274128 Å^3
• Polar Surface Area: 75.87 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: 1.58
• LOG S: -3.17
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5