1-(4-{2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)-2-methoxyethan-1-one

• ChemBase ID: 490963
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: C(=O)(N1[C@H](CO)CCC1)c1c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C20H28N2O5/c1-26-14-19(24)21-11-8-16(9-12-21)27-18-7-3-2-6-17(18)20(25)22-10-4-5-15(22)13-23/h2-3,6-7,15-16,23H,4-5,8-14H2,1H3/t15-/m0/s1
• InChIKey: YKDDTSQPZNJAHJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)-2-methoxyethan-1-one
• IUPAC Traditional name: 1-(4-{2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)-2-methoxyethanone
• Synonyms: [(2S)-1-(2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.03139163
• LogD (pH = 7.4): -0.031391587
• Log P: -0.031391576
• Molar Refractivity: 101.0722 cm^3
• Polarizability: 38.890015 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.0
• LOG S: -2.26
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5