1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazine

• ChemBase ID: 775220
• Molecular Formular: C19H28ClN3O2
• Molecular Mass: 365.89752
• Monoisotopic Mass: 365.18700483
• SMILES: C(=O)(N1CCN(CC1)CCOc1c(cc(cc1)Cl)C)[C@@]1(NCCC1)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C(=O)[C@@]1(C)CCCN1
• InChI: InChI=1S/C19H28ClN3O2/c1-15-14-16(20)4-5-17(15)25-13-12-22-8-10-23(11-9-22)18(24)19(2)6-3-7-21-19/h4-5,14,21H,3,6-13H2,1-2H3/t19-/m1/s1
• InChIKey: MDRBCSDCHKZPEH-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazine
• IUPAC Traditional name: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazine
• Synonyms: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-methyl-D-prolyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6668998
• LogD (pH = 7.4): 0.08501435
• Log P: 2.5846694
• Molar Refractivity: 100.8415 cm^3
• Polarizability: 39.534237 Å^3
• Polar Surface Area: 44.81 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: 2.84
• LOG S: -4.29
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5